#------------------------------------------------------------------------------
#$Date: 2017-10-13 11:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201978 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/22/48/2224833.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2224833
loop_
_publ_author_name
'Guzei, Ilia A.'
'Spencer, Lara C.'
'Zakai, Uzma I.'
'Lynch, Daniel C.'
_publ_section_title
;
 2-[3-(Methyldiphenylsilyl)propyl]isoindoline-1,3-dione
;
_journal_coeditor_code           ZS2024
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o221
_journal_page_last               o222
_journal_paper_doi               10.1107/S1600536809054117
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C24 H23 N O2 Si'
_chemical_formula_moiety         'C24 H23 N O2 Si'
_chemical_formula_sum            'C24 H23 N O2 Si'
_chemical_formula_weight         385.52
_chemical_name_systematic
;
2-[3-(Methyldiphenylsilyl)propyl]isoindoline-1,3-dione
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 116.987(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.277(3)
_cell_length_b                   13.238(2)
_cell_length_c                   19.272(3)
_cell_measurement_reflns_used    3839
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      22.7619
_cell_measurement_theta_min      2.3713
_cell_volume                     4382.5(12)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'GIS (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008), modiCIFer (Guzei, 2007)
and
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXTL (Sheldrick, 2008), OLEX2 (Dolomanov et al.,
2009)
and FCF_filter (Guzei, 2007)
;
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART X2S'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  'doubly curved silicon crystal'
_diffrn_radiation_source         'micro-focus sealed tube'
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_av_sigmaI/netI    0.0494
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15551
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.46
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    0.125
_exptl_absorpt_correction_T_max  0.9635
_exptl_absorpt_correction_T_min  0.9635
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.201
_refine_diff_density_min         -0.218
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     254
_refine_ls_number_reflns         4470
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0966
_refine_ls_R_factor_gt           0.0526
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1020P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1452
_refine_ls_wR_factor_ref         0.1748
_reflns_number_gt                2693
_reflns_number_total             4470
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            zs2024.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2224833
_cod_database_fobs_code          2224833
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si Si1 0.49123(4) 0.69714(5) 0.07188(4) 0.0625(2) Uani d . 1 . .
O O1 0.22870(10) 0.74572(11) 0.13602(10) 0.0738(5) Uani d . 1 . .
O O2 0.28657(14) 0.41221(13) 0.16823(14) 0.1108(8) Uani d . 1 . .
N N1 0.26255(10) 0.57953(12) 0.13731(11) 0.0566(5) Uani d . 1 . .
C C1 0.52300(14) 0.67920(17) -0.00584(15) 0.0653(6) Uani d . 1 . .
C C2 0.47118(17) 0.6588(2) -0.08206(16) 0.0812(8) Uani d . 1 . .
H H2 0.4186 0.6520 -0.0956 0.097 Uiso calc R 1 . .
C C3 0.4956(2) 0.6483(2) -0.13887(18) 0.0995(10) Uani d . 1 . .
H H3 0.4593 0.6351 -0.1900 0.119 Uiso calc R 1 . .
C C4 0.5722(2) 0.6569(2) -0.1209(2) 0.0993(10) Uani d . 1 . .
H H4 0.5881 0.6496 -0.1596 0.119 Uiso calc R 1 . .
C C5 0.6249(2) 0.6761(2) -0.0473(2) 0.0980(10) Uani d . 1 . .
H H5 0.6773 0.6816 -0.0349 0.118 Uiso calc R 1 . .
C C6 0.60125(16) 0.6874(2) 0.01005(19) 0.0855(8) Uani d . 1 . .
H H6 0.6384 0.7010 0.0608 0.103 Uiso calc R 1 . .
C C7 0.47864(13) 0.8354(2) 0.08261(14) 0.0651(6) Uani d . 1 . .
C C8 0.5175(2) 0.8887(3) 0.15175(19) 0.1228(12) Uani d . 1 . .
H H8 0.5505 0.8541 0.1967 0.147 Uiso calc R 1 . .
C C9 0.5085(3) 0.9920(4) 0.1554(3) 0.1427(17) Uani d . 1 . .
H H9 0.5362 1.0256 0.2025 0.171 Uiso calc R 1 . .
C C10 0.4601(2) 1.0448(3) 0.0918(3) 0.1084(12) Uani d . 1 . .
H H10 0.4534 1.1139 0.09050 0.130 Uiso calc R 1 . .
C C11 0.42195(19) 0.9959(2) 0.0240(2) 0.1046(10) Uani d . 1 . .
H H11 0.3888 1.0313 -0.0205 0.126 Uiso calc R 1 . .
C C12 0.43174(16) 0.8933(2) 0.01984(18) 0.0872(8) Uani d . 1 . .
H H12 0.4050 0.8617 -0.0282 0.105 Uiso calc R 1 . .
C C13 0.56729(17) 0.6463(3) 0.16613(16) 0.1021(10) Uani d . 1 . .
H H13A 0.6151 0.6823 0.1808 0.153 Uiso calc R 1 . .
H H13B 0.5753 0.5758 0.1603 0.153 Uiso calc R 1 . .
H H13C 0.5506 0.6545 0.2057 0.153 Uiso calc R 1 . .
C C14 0.39646(13) 0.63048(18) 0.04274(12) 0.0603(6) Uani d . 1 . .
H H14A 0.3568 0.6634 -0.0030 0.072 Uiso calc R 1 . .
H H14B 0.4014 0.5616 0.0284 0.072 Uiso calc R 1 . .
C C15 0.36934(13) 0.62798(19) 0.10561(13) 0.0630(6) Uani d . 1 . .
H H15A 0.4053 0.5873 0.1489 0.076 Uiso calc R 1 . .
H H15B 0.3704 0.6960 0.1247 0.076 Uiso calc R 1 . .
C C16 0.28795(13) 0.58526(18) 0.07650(14) 0.0635(6) Uani d . 1 . .
H H16A 0.2518 0.6273 0.0344 0.076 Uiso calc R 1 . .
H H16B 0.2865 0.5181 0.0557 0.076 Uiso calc R 1 . .
C C17 0.23600(12) 0.66153(16) 0.16301(13) 0.0539(5) Uani d . 1 . .
C C18 0.21922(11) 0.62472(16) 0.22621(13) 0.0542(5) Uani d . 1 . .
C C19 0.19309(15) 0.67446(19) 0.27256(16) 0.0721(7) Uani d . 1 . .
H H19 0.1810 0.7429 0.2658 0.086 Uiso calc R 1 . .
C C20 0.18555(18) 0.6191(2) 0.32939(17) 0.0896(8) Uani d . 1 . .
H H20 0.1681 0.6508 0.3616 0.108 Uiso calc R 1 . .
C C21 0.2033(2) 0.5187(3) 0.33913(19) 0.0996(10) Uani d . 1 . .
H H21 0.1974 0.4831 0.3777 0.120 Uiso calc R 1 . .
C C22 0.22994(18) 0.4688(2) 0.29304(19) 0.0908(9) Uani d . 1 . .
H H22 0.2424 0.4005 0.3002 0.109 Uiso calc R 1 . .
C C23 0.23748(13) 0.52346(17) 0.23615(15) 0.0636(6) Uani d . 1 . .
C C24 0.26513(14) 0.49367(18) 0.17894(16) 0.0691(7) Uani d . 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C13 Si1 C7 . . 109.25(14) ?
C13 Si1 C14 . . 110.53(12) ?
C7 Si1 C14 . . 109.68(11) ?
C13 Si1 C1 . . 109.56(13) ?
C7 Si1 C1 . . 108.56(10) ?
C14 Si1 C1 . . 109.22(11) ?
C24 N1 C17 . . 111.09(19) ?
C24 N1 C16 . . 124.89(18) ?
C17 N1 C16 . . 123.95(18) ?
C2 C1 C6 . . 115.9(2) ?
C2 C1 Si1 . . 122.39(19) ?
C6 C1 Si1 . . 121.7(2) ?
C1 C2 C3 . . 121.5(3) ?
C1 C2 H2 . . 119.3 ?
C3 C2 H2 . . 119.3 ?
C4 C3 C2 . . 120.8(3) ?
C4 C3 H3 . . 119.6 ?
C2 C3 H3 . . 119.6 ?
C5 C4 C3 . . 119.8(3) ?
C5 C4 H4 . . 120.1 ?
C3 C4 H4 . . 120.1 ?
C4 C5 C6 . . 120.1(3) ?
C4 C5 H5 . . 120.0 ?
C6 C5 H5 . . 120.0 ?
C5 C6 C1 . . 122.0(3) ?
C5 C6 H6 . . 119.0 ?
C1 C6 H6 . . 119.0 ?
C12 C7 C8 . . 114.6(3) ?
C12 C7 Si1 . . 121.12(19) ?
C8 C7 Si1 . . 124.2(2) ?
C9 C8 C7 . . 121.7(4) ?
C9 C8 H8 . . 119.2 ?
C7 C8 H8 . . 119.2 ?
C10 C9 C8 . . 121.0(3) ?
C10 C9 H9 . . 119.5 ?
C8 C9 H9 . . 119.5 ?
C11 C10 C9 . . 118.9(4) ?
C11 C10 H10 . . 116.0 ?
C9 C10 H10 . . 125.0 ?
C10 C11 C12 . . 120.2(4) ?
C10 C11 H11 . . 119.9 ?
C12 C11 H11 . . 119.9 ?
C7 C12 C11 . . 123.6(3) ?
C7 C12 H12 . . 118.2 ?
C11 C12 H12 . . 118.2 ?
Si1 C13 H13A . . 109.5 ?
Si1 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
Si1 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
C15 C14 Si1 . . 114.37(15) ?
C15 C14 H14A . . 108.7 ?
Si1 C14 H14A . . 108.7 ?
C15 C14 H14B . . 108.7 ?
Si1 C14 H14B . . 108.7 ?
H14A C14 H14B . . 107.6 ?
C16 C15 C14 . . 112.66(18) ?
C16 C15 H15A . . 109.1 ?
C14 C15 H15A . . 109.1 ?
C16 C15 H15B . . 109.1 ?
C14 C15 H15B . . 109.1 ?
H15A C15 H15B . . 107.8 ?
N1 C16 C15 . . 112.92(18) ?
N1 C16 H16A . . 109.0 ?
C15 C16 H16A . . 109.0 ?
N1 C16 H16B . . 109.0 ?
C15 C16 H16B . . 109.0 ?
H16A C16 H16B . . 107.8 ?
O1 C17 N1 . . 123.9(2) ?
O1 C17 C18 . . 129.1(2) ?
N1 C17 C18 . . 106.93(18) ?
C19 C18 C23 . . 121.4(2) ?
C19 C18 C17 . . 131.2(2) ?
C23 C18 C17 . . 107.33(19) ?
C18 C19 C20 . . 117.6(2) ?
C18 C19 H19 . . 121.2 ?
C20 C19 H19 . . 121.2 ?
C21 C20 C19 . . 121.1(3) ?
C21 C20 H20 . . 119.5 ?
C19 C20 H20 . . 119.5 ?
C20 C21 C22 . . 121.4(3) ?
C20 C21 H21 . . 119.3 ?
C22 C21 H21 . . 119.3 ?
C23 C22 C21 . . 117.8(3) ?
C23 C22 H22 . . 121.1 ?
C21 C22 H22 . . 121.1 ?
C22 C23 C18 . . 120.7(2) ?
C22 C23 C24 . . 131.1(2) ?
C18 C23 C24 . . 108.15(19) ?
O2 C24 N1 . . 124.2(2) ?
O2 C24 C23 . . 129.3(2) ?
N1 C24 C23 . . 106.49(19) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Si1 C13 . 1.867(3) ?
Si1 C7 . 1.870(3) ?
Si1 C14 . 1.871(2) ?
Si1 C1 . 1.873(3) ?
O1 C17 . 1.211(2) ?
O2 C24 . 1.206(3) ?
N1 C24 . 1.379(3) ?
N1 C17 . 1.384(3) ?
N1 C16 . 1.463(3) ?
C1 C2 . 1.377(4) ?
C1 C6 . 1.401(4) ?
C2 C3 . 1.381(4) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.360(4) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.342(5) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.382(4) ?
C5 H5 . 0.9300 ?
C6 H6 . 0.9300 ?
C7 C12 . 1.369(4) ?
C7 C8 . 1.389(4) ?
C8 C9 . 1.384(5) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.351(5) ?
C9 H9 . 0.9300 ?
C10 C11 . 1.340(5) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.378(4) ?
C11 H11 . 0.9300 ?
C12 H12 . 0.9300 ?
C13 H13A . 0.9600 ?
C13 H13B . 0.9600 ?
C13 H13C . 0.9600 ?
C14 C15 . 1.522(3) ?
C14 H14A . 0.9700 ?
C14 H14B . 0.9700 ?
C15 C16 . 1.516(3) ?
C15 H15A . 0.9700 ?
C15 H15B . 0.9700 ?
C16 H16A . 0.9700 ?
C16 H16B . 0.9700 ?
C17 C18 . 1.478(3) ?
C18 C19 . 1.376(3) ?
C18 C23 . 1.377(3) ?
C19 C20 . 1.379(4) ?
C19 H19 . 0.9300 ?
C20 C21 . 1.364(4) ?
C20 H20 . 0.9300 ?
C21 C22 . 1.379(4) ?
C21 H21 . 0.9300 ?
C22 C23 . 1.375(3) ?
C22 H22 . 0.9300 ?
C23 C24 . 1.479(3) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C4 H4 O2 5_665 0.93 2.63 3.366(4) 137 yes
C14 H14A O1 7_565 0.97 2.63 3.582(3) 169 yes
C19 H19 O2 4_555 0.93 2.51 3.310(3) 144 yes
C22 H22 O1 4_545 0.93 2.32 3.200(3) 157 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C13 Si1 C1 C2 . . . . 145.6(2) ?
C7 Si1 C1 C2 . . . . -95.1(2) ?
C14 Si1 C1 C2 . . . . 24.4(2) ?
C13 Si1 C1 C6 . . . . -35.4(3) ?
C7 Si1 C1 C6 . . . . 83.8(2) ?
C14 Si1 C1 C6 . . . . -156.6(2) ?
C6 C1 C2 C3 . . . . -0.6(4) ?
Si1 C1 C2 C3 . . . . 178.4(2) ?
C1 C2 C3 C4 . . . . 0.6(5) ?
C2 C3 C4 C5 . . . . -0.1(5) ?
C3 C4 C5 C6 . . . . -0.4(5) ?
C4 C5 C6 C1 . . . . 0.3(4) ?
C2 C1 C6 C5 . . . . 0.2(4) ?
Si1 C1 C6 C5 . . . . -178.8(2) ?
C13 Si1 C7 C12 . . . . 173.6(2) ?
C14 Si1 C7 C12 . . . . -65.2(2) ?
C1 Si1 C7 C12 . . . . 54.1(2) ?
C13 Si1 C7 C8 . . . . -3.2(3) ?
C14 Si1 C7 C8 . . . . 118.1(3) ?
C1 Si1 C7 C8 . . . . -122.6(3) ?
C12 C7 C8 C9 . . . . 0.1(5) ?
Si1 C7 C8 C9 . . . . 177.1(3) ?
C7 C8 C9 C10 . . . . 1.2(7) ?
C8 C9 C10 C11 . . . . -1.6(7) ?
C9 C10 C11 C12 . . . . 0.6(6) ?
C8 C7 C12 C11 . . . . -1.2(4) ?
Si1 C7 C12 C11 . . . . -178.2(2) ?
C10 C11 C12 C7 . . . . 0.9(5) ?
C13 Si1 C14 C15 . . . . 52.0(2) ?
C7 Si1 C14 C15 . . . . -68.50(19) ?
C1 Si1 C14 C15 . . . . 172.63(15) ?
Si1 C14 C15 C16 . . . . 172.75(17) ?
C24 N1 C16 C15 . . . . -98.5(3) ?
C17 N1 C16 C15 . . . . 78.4(3) ?
C14 C15 C16 N1 . . . . 178.08(18) ?
C24 N1 C17 O1 . . . . 179.8(2) ?
C16 N1 C17 O1 . . . . 2.5(3) ?
C24 N1 C17 C18 . . . . -0.7(2) ?
C16 N1 C17 C18 . . . . -177.91(18) ?
O1 C17 C18 C19 . . . . -1.8(4) ?
N1 C17 C18 C19 . . . . 178.6(2) ?
O1 C17 C18 C23 . . . . -179.6(2) ?
N1 C17 C18 C23 . . . . 0.9(2) ?
C23 C18 C19 C20 . . . . -0.2(4) ?
C17 C18 C19 C20 . . . . -177.7(2) ?
C18 C19 C20 C21 . . . . -0.1(4) ?
C19 C20 C21 C22 . . . . 0.4(5) ?
C20 C21 C22 C23 . . . . -0.5(5) ?
C21 C22 C23 C18 . . . . 0.3(4) ?
C21 C22 C23 C24 . . . . 178.8(3) ?
C19 C18 C23 C22 . . . . 0.1(4) ?
C17 C18 C23 C22 . . . . 178.1(2) ?
C19 C18 C23 C24 . . . . -178.8(2) ?
C17 C18 C23 C24 . . . . -0.8(2) ?
C17 N1 C24 O2 . . . . -179.6(3) ?
C16 N1 C24 O2 . . . . -2.4(4) ?
C17 N1 C24 C23 . . . . 0.2(3) ?
C16 N1 C24 C23 . . . . 177.42(18) ?
C22 C23 C24 O2 . . . . 1.4(5) ?
C18 C23 C24 O2 . . . . -179.9(3) ?
C22 C23 C24 N1 . . . . -178.4(3) ?
C18 C23 C24 N1 . . . . 0.4(3) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 24744148
