#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/02/7150213.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7150213
loop_
_publ_author_name
'Davies, Stephen G.'
'Garner, A. Christopher'
'Long, Marcus J. C.'
'Morrison, Rachel M.'
'Roberts, Paul M.'
'Savory, Edward D.'
'Smith, Andrew D.'
'Sweet, Miles J.'
'Withey, Jonathan M.'
_publ_section_title
;
 Kinetic resolution and parallel kinetic resolution of methyl
 (+/-)-5-alkyl-cyclopentene-1-carboxylates for the asymmetric synthesis
 of 5-alkyl-cispentacin derivatives.
;
_journal_issue                   15
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              2762
_journal_page_last               2775
_journal_paper_doi               10.1039/b506339f
_journal_volume                  3
_journal_year                    2005
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C30 H35 N1 O4'
_chemical_formula_sum            'C30 H35 N O4'
_chemical_formula_weight         473.61
_chemical_melting_point          ?
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             03-28-04
_audit_creation_method           CRYSTALS_ver_12-03-99
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.6059(1)
_cell_length_b                   11.6484(1)
_cell_length_c                   25.9199(3)
_cell_measurement_reflns_used    3223
_cell_measurement_temperature    190
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     2598.34(5)
_computing_cell_refinement
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_computing_data_collection
;
COLLECT (Nonius BV, 1997)
;
_computing_data_reduction
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_computing_molecular_graphics
;
CAMERON (Watkin et al 1996)
;
_computing_publication_material
;
CRYSTALS (Watkin et al 2001)
;
_computing_structure_refinement
;
CRYSTALS (Watkin et al 2001)
;
_computing_structure_solution
;
SIR92 (Altomare et al, 1994)
;
_diffrn_ambient_temperature      190
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type
;
Enraf Nonius Kappa CCD
;
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.01
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            5889
_diffrn_reflns_theta_full        27.334
_diffrn_reflns_theta_max         27.472
_diffrn_reflns_theta_min         5.112
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.98
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_exptl_crystal_colour            ' colourless '
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' block '
_exptl_crystal_F_000             1016.000
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.17
_refine_diff_density_min         -0.11
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1199
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         2742
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0322
_refine_ls_shift/su_max          0.000458
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method = Prince modified Chebychev polynomial, (Watkin, 1994)
W = [weight] * [1-(deltaF/6*sigmaF)^2]^2

0.754 0.129 0.406
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0470
_refine_ls_wR_factor_gt          0.0381
_refine_ls_wR_factor_ref         0.0381
_reflns_limit_h_max              11
_reflns_limit_h_min              0
_reflns_limit_k_max              15
_reflns_limit_k_min              0
_reflns_limit_l_max              33
_reflns_limit_l_min              0
_reflns_number_gt                2742
_reflns_number_total             3316
_reflns_threshold_expression     I>3.00u(I)
_cod_data_source_file            b506339f.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_formula_sum        'C30 H35 N1 O4'
_cod_database_code               7150213
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,-y+1/2,-z
-x,y+1/2,-z+1/2
-x+1/2,-y,z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_attached_hydrogens
C1 C 0.7934(2) 0.46428(15) 0.70359(6) 0.0329 1.0000 Uani .
C2 C 0.6251(2) 0.41602(14) 0.69693(6) 0.0329 1.0000 Uani .
N3 N 0.52698(16) 0.48568(11) 0.66287(5) 0.0304 1.0000 Uani .
C4 C 0.4043(2) 0.41952(15) 0.63578(7) 0.0365 1.0000 Uani .
C5 C 0.4786(2) 0.33278(15) 0.59953(7) 0.0381 1.0000 Uani .
C6 C 0.5956(3) 0.36921(19) 0.56641(8) 0.0491 1.0000 Uani .
C7 C 0.6693(3) 0.2939(3) 0.5331(1) 0.0705 1.0000 Uani .
C8 C 0.6263(4) 0.1806(3) 0.53190(12) 0.0784 1.0000 Uani .
C9 C 0.5088(4) 0.14305(19) 0.56309(11) 0.0744 1.0000 Uani .
C10 C 0.4342(3) 0.21755(17) 0.59717(9) 0.0547 1.0000 Uani .
C11 C 0.2786(3) 0.3685(2) 0.67052(9) 0.0562 1.0000 Uani .
C12 C 0.4689(2) 0.59210(15) 0.68649(6) 0.0349 1.0000 Uani .
C13 C 0.3967(2) 0.67200(14) 0.64748(6) 0.0317 1.0000 Uani .
C14 C 0.4894(2) 0.72206(14) 0.60902(6) 0.0316 1.0000 Uani .
C15 C 0.4266(2) 0.79845(14) 0.57418(6) 0.0308 1.0000 Uani .
C16 C 0.2677(2) 0.82787(14) 0.57733(6) 0.0326 1.0000 Uani .
C17 C 0.1754(2) 0.77696(15) 0.61425(7) 0.0357 1.0000 Uani .
C18 C 0.2405(2) 0.69929(15) 0.64924(6) 0.0346 1.0000 Uani .
O19 O 0.21660(15) 0.90854(12) 0.54252(5) 0.0443 1.0000 Uani .
C20 C 0.0593(3) 0.9431(3) 0.54783(13) 0.0871 1.0000 Uani .
O21 O 0.50706(15) 0.85100(11) 0.53514(5) 0.0399 1.0000 Uani .
C22 C 0.6706(2) 0.83329(19) 0.53391(8) 0.0459 1.0000 Uani .
C23 C 0.5745(2) 0.39847(17) 0.75359(7) 0.0439 1.0000 Uani .
C24 C 0.6591(2) 0.4879(2) 0.78640(7) 0.0458 1.0000 Uani .
C25 C 0.7981(2) 0.53344(15) 0.75434(6) 0.0350 1.0000 Uani .
C26 C 0.9530(2) 0.52698(15) 0.78228(6) 0.0326 1.0000 Uani .
C27 C 1.0288(2) 0.42269(16) 0.79085(6) 0.0367 1.0000 Uani .
C28 C 1.1686(2) 0.41816(18) 0.81777(7) 0.0429 1.0000 Uani .
C29 C 1.2332(2) 0.5175(2) 0.83726(8) 0.0502 1.0000 Uani .
C30 C 1.1586(3) 0.62109(19) 0.83057(9) 0.0555 1.0000 Uani .
C31 C 1.0198(3) 0.62608(16) 0.80251(8) 0.0449 1.0000 Uani .
C32 C 0.8484(2) 0.53041(16) 0.65731(7) 0.0347 1.0000 Uani .
O33 O 0.90478(16) 0.45957(13) 0.62128(5) 0.0464 1.0000 Uani .
C34 C 0.9554(3) 0.5131(2) 0.57354(8) 0.0620 1.0000 Uani .
O35 O 0.84547(17) 0.63336(12) 0.65244(5) 0.0451 1.0000 Uani .
H11 H 0.8694 0.3977 0.7068 0.0404 1.0000 Uiso .
H21 H 0.6148 0.3414 0.6767 0.0416 1.0000 Uiso .
H41 H 0.3415 0.4757 0.6146 0.0459 1.0000 Uiso .
H61 H 0.6316 0.4522 0.5679 0.0602 1.0000 Uiso .
H71 H 0.7563 0.3236 0.5092 0.0857 1.0000 Uiso .
H81 H 0.6833 0.1267 0.5075 0.0991 1.0000 Uiso .
H91 H 0.4726 0.0595 0.5605 0.0902 1.0000 Uiso .
H101 H 0.3484 0.1885 0.6216 0.0690 1.0000 Uiso .
H111 H 0.2006 0.3241 0.6494 0.0679 1.0000 Uiso .
H112 H 0.2245 0.4290 0.6905 0.0679 1.0000 Uiso .
H113 H 0.3286 0.3123 0.6956 0.0679 1.0000 Uiso .
H121 H 0.5561 0.6333 0.7045 0.0447 1.0000 Uiso .
H122 H 0.3876 0.5720 0.7134 0.0447 1.0000 Uiso .
H141 H 0.6032 0.7007 0.6065 0.0381 1.0000 Uiso .
H171 H 0.0618 0.7966 0.6160 0.0428 1.0000 Uiso .
H181 H 0.1726 0.6614 0.6760 0.0425 1.0000 Uiso .
H201 H 0.0308 1.0023 0.5212 0.1056 1.0000 Uiso .
H202 H 0.0386 0.9768 0.5831 0.1056 1.0000 Uiso .
H203 H -0.0130 0.8750 0.5433 0.1056 1.0000 Uiso .
H221 H 0.7175 0.8757 0.5040 0.0574 1.0000 Uiso .
H222 H 0.7194 0.8625 0.5667 0.0574 1.0000 Uiso .
H223 H 0.6945 0.7495 0.5304 0.0574 1.0000 Uiso .
H231 H 0.6047 0.3178 0.7656 0.0519 1.0000 Uiso .
H232 H 0.4594 0.4061 0.7572 0.0519 1.0000 Uiso .
H241 H 0.6975 0.4514 0.8196 0.0581 1.0000 Uiso .
H242 H 0.5848 0.5510 0.7959 0.0581 1.0000 Uiso .
H251 H 0.7882 0.6186 0.7464 0.0423 1.0000 Uiso .
H271 H 0.9812 0.3496 0.7771 0.0451 1.0000 Uiso .
H281 H 1.2227 0.3428 0.8226 0.0544 1.0000 Uiso .
H291 H 1.3326 0.5136 0.8571 0.0626 1.0000 Uiso .
H301 H 1.2054 0.6935 0.8458 0.0676 1.0000 Uiso .
H311 H 0.9675 0.7021 0.7964 0.0546 1.0000 Uiso .
H341 H 0.9964 0.4540 0.5492 0.0779 1.0000 Uiso .
H342 H 1.0411 0.5703 0.5812 0.0779 1.0000 Uiso .
H343 H 0.8671 0.5552 0.5569 0.0779 1.0000 Uiso .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
'C ' 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 International_Tables_Vol_IV_Table_2.2B
'H ' 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 International_Tables_Vol_IV_Table_2.2B
'N ' 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 International_Tables_Vol_IV_Table_2.2B
'O ' 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 International_Tables_Vol_IV_Table_2.2B
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 . C1 . C25 . 107.83(14) yes
C2 . C1 . C32 . 112.83(13) yes
C25 . C1 . C32 . 113.88(14) yes
C2 . C1 . H11 . 109.271 no
C25 . C1 . H11 . 108.152 no
C32 . C1 . H11 . 104.689 no
C1 . C2 . N3 . 113.65(13) yes
C1 . C2 . C23 . 101.75(14) yes
N3 . C2 . C23 . 118.88(15) yes
C1 . C2 . H21 . 116.382 no
N3 . C2 . H21 . 96.429 no
C23 . C2 . H21 . 110.582 no
C2 . N3 . C4 . 114.04(13) yes
C2 . N3 . C12 . 114.31(13) yes
C4 . N3 . C12 . 113.12(13) yes
N3 . C4 . C5 . 109.74(14) yes
N3 . C4 . C11 . 115.28(15) yes
C5 . C4 . C11 . 113.81(16) yes
N3 . C4 . H41 . 107.556 no
C5 . C4 . H41 . 108.560 no
C11 . C4 . H41 . 101.196 no
C4 . C5 . C6 . 118.93(16) yes
C4 . C5 . C10 . 123.40(19) yes
C6 . C5 . C10 . 117.7(2) yes
C5 . C6 . C7 . 121.6(2) yes
C5 . C6 . H61 . 119.171 no
C7 . C6 . H61 . 119.196 no
C6 . C7 . C8 . 120.0(3) yes
C6 . C7 . H71 . 119.560 no
C8 . C7 . H71 . 120.390 no
C7 . C8 . C9 . 119.6(2) yes
C7 . C8 . H81 . 118.544 no
C9 . C8 . H81 . 121.843 no
C8 . C9 . C10 . 121.1(2) yes
C8 . C9 . H91 . 119.408 no
C10 . C9 . H91 . 119.500 no
C5 . C10 . C9 . 120.0(2) yes
C5 . C10 . H101 . 118.952 no
C9 . C10 . H101 . 121.014 no
C4 . C11 . H111 . 110.556 no
C4 . C11 . H112 . 111.310 no
H111 . C11 . H112 . 109.582 no
C4 . C11 . H113 . 109.118 no
H111 . C11 . H113 . 107.363 no
H112 . C11 . H113 . 108.811 no
N3 . C12 . C13 . 112.41(13) yes
N3 . C12 . H121 . 109.985 no
C13 . C12 . H121 . 108.893 no
N3 . C12 . H122 . 109.027 no
C13 . C12 . H122 . 108.658 no
H121 . C12 . H122 . 107.749 no
C12 . C13 . C14 . 119.93(15) yes
C12 . C13 . C18 . 121.35(16) yes
C14 . C13 . C18 . 118.71(16) yes
C13 . C14 . C15 . 120.75(16) yes
C13 . C14 . H141 . 119.547 no
C15 . C14 . H141 . 119.698 no
C14 . C15 . C16 . 119.88(16) yes
C14 . C15 . O21 . 125.07(15) yes
C16 . C15 . O21 . 115.05(15) yes
C15 . C16 . C17 . 119.61(16) yes
C15 . C16 . O19 . 115.97(15) yes
C17 . C16 . O19 . 124.42(15) yes
C16 . C17 . C18 . 119.87(16) yes
C16 . C17 . H171 . 119.681 no
C18 . C17 . H171 . 120.446 no
C13 . C18 . C17 . 121.14(16) yes
C13 . C18 . H181 . 119.055 no
C17 . C18 . H181 . 119.803 no
C16 . O19 . C20 . 115.81(16) yes
O19 . C20 . H201 . 111.148 no
O19 . C20 . H202 . 111.443 no
H201 . C20 . H202 . 108.131 no
O19 . C20 . H203 . 110.619 no
H201 . C20 . H203 . 107.932 no
H202 . C20 . H203 . 107.412 no
C15 . O21 . C22 . 116.83(14) yes
O21 . C22 . H221 . 110.068 no
O21 . C22 . H222 . 110.155 no
H221 . C22 . H222 . 108.569 no
O21 . C22 . H223 . 110.246 no
H221 . C22 . H223 . 109.009 no
H222 . C22 . H223 . 108.754 no
C2 . C23 . C24 . 107.73(15) yes
C2 . C23 . H231 . 109.813 no
C24 . C23 . H231 . 109.620 no
C2 . C23 . H232 . 110.846 no
C24 . C23 . H232 . 111.119 no
H231 . C23 . H232 . 107.717 no
C23 . C24 . C25 . 107.61(14) yes
C23 . C24 . H241 . 109.972 no
C25 . C24 . H241 . 110.310 no
C23 . C24 . H242 . 109.379 no
C25 . C24 . H242 . 111.776 no
H241 . C24 . H242 . 107.795 no
C1 . C25 . C24 . 104.94(14) yes
C1 . C25 . C26 . 113.81(14) yes
C24 . C25 . C26 . 113.88(14) yes
C1 . C25 . H251 . 109.601 no
C24 . C25 . H251 . 112.182 no
C26 . C25 . H251 . 102.589 no
C25 . C26 . C27 . 121.92(16) yes
C25 . C26 . C31 . 120.06(16) yes
C27 . C26 . C31 . 117.94(16) yes
C26 . C27 . C28 . 121.08(17) yes
C26 . C27 . H271 . 119.164 no
C28 . C27 . H271 . 119.752 no
C27 . C28 . C29 . 120.03(19) yes
C27 . C28 . H281 . 119.843 no
C29 . C28 . H281 . 120.125 no
C28 . C29 . C30 . 120.04(17) yes
C28 . C29 . H291 . 119.708 no
C30 . C29 . H291 . 120.232 no
C29 . C30 . C31 . 119.96(19) yes
C29 . C30 . H301 . 119.652 no
C31 . C30 . H301 . 120.390 no
C26 . C31 . C30 . 120.91(19) yes
C26 . C31 . H311 . 119.071 no
C30 . C31 . H311 . 120.016 no
C1 . C32 . O33 . 110.82(15) yes
C1 . C32 . O35 . 125.93(16) yes
O33 . C32 . O35 . 123.24(17) yes
C32 . O33 . C34 . 116.01(17) yes
O33 . C34 . H341 . 110.320 no
O33 . C34 . H342 . 109.543 no
H341 . C34 . H342 . 108.605 no
O33 . C34 . H343 . 110.468 no
H341 . C34 . H343 . 109.542 no
H342 . C34 . H343 . 108.315 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 . C2 . 1.563(2) yes
C1 . C25 . 1.543(2) yes
C1 . C32 . 1.502(2) yes
C1 . H11 . 1.018 no
C2 . N3 . 1.467(2) yes
C2 . C23 . 1.545(2) yes
C2 . H21 . 1.019 no
N3 . C4 . 1.484(2) yes
N3 . C12 . 1.470(2) yes
C4 . C5 . 1.521(3) yes
C4 . C11 . 1.528(3) yes
C4 . H41 . 1.011 no
C5 . C6 . 1.389(3) yes
C5 . C10 . 1.397(3) yes
C6 . C7 . 1.385(3) yes
C6 . H61 . 1.016 no
C7 . C8 . 1.371(4) yes
C7 . H71 . 1.032 no
C8 . C9 . 1.367(5) yes
C8 . H81 . 1.017 no
C9 . C10 . 1.395(4) yes
C9 . H91 . 1.024 no
C10 . H101 . 1.030 no
C11 . H111 . 1.009 no
C11 . H112 . 0.990 no
C11 . H113 . 1.018 no
C12 . C13 . 1.508(2) yes
C12 . H121 . 1.006 no
C12 . H122 . 1.016 no
C13 . C14 . 1.403(2) yes
C13 . C18 . 1.383(3) yes
C14 . C15 . 1.378(2) yes
C14 . H141 . 1.012 no
C15 . C16 . 1.412(2) yes
C15 . O21 . 1.370(2) yes
C16 . C17 . 1.378(2) yes
C16 . O19 . 1.375(2) yes
C17 . C18 . 1.398(2) yes
C17 . H171 . 1.005 no
C18 . H181 . 1.008 no
O19 . C20 . 1.419(3) yes
C20 . H201 . 1.005 no
C20 . H202 . 1.012 no
C20 . H203 . 1.014 no
O21 . C22 . 1.423(2) yes
C22 . H221 . 1.004 no
C22 . H222 . 1.007 no
C22 . H223 . 1.002 no
C23 . C24 . 1.529(3) yes
C23 . H231 . 1.023 no
C23 . H232 . 0.999 no
C24 . C25 . 1.550(3) yes
C24 . H241 . 1.016 no
C24 . H242 . 1.005 no
C25 . C26 . 1.519(2) yes
C25 . H251 . 1.017 no
C26 . C27 . 1.396(2) yes
C26 . C31 . 1.392(3) yes
C27 . C28 . 1.391(3) yes
C27 . H271 . 1.010 no
C28 . C29 . 1.380(3) yes
C28 . H281 . 1.001 no
C29 . C30 . 1.378(3) yes
C29 . H291 . 0.998 no
C30 . C31 . 1.400(3) yes
C30 . H301 . 1.015 no
C31 . H311 . 1.006 no
C32 . O33 . 1.337(2) yes
C32 . O35 . 1.206(2) yes
O33 . C34 . 1.453(2) yes
C34 . H341 . 0.998 no
C34 . H342 . 1.013 no
C34 . H343 . 1.001 no
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 9492421
