#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/92/1519287.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_1519287
loop_
_publ_author_name
'Ward, Robert S.'
'Light, Mark E.'
'Hursthouse, Michael B'
_publ_section_title
;
 C24H29O8
;
_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              732
_journal_year                    2000
_chemical_absolute_configuration unk
_chemical_formula_sum            'C24 H29 O8'
_chemical_formula_weight         445.47
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.027(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.7830(7)
_cell_length_b                   7.4943(8)
_cell_length_c                   18.919(2)
_cell_measurement_reflns_used    27261
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.91
_cell_volume                     1103.51(19)
_computing_cell_refinement       'DENZO and COLLECT'
_computing_data_collection
;
'DENZO (Otwinowski and Minor, 1997) & COLLECT (Hooft, 1998) '
;
_computing_data_reduction        'DENZO and COLLECT'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.904
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measurement_device_type  'Enraf Nonius KappaCCD area detector'
_diffrn_measurement_method       'ω and φ scans to fill Ewald sphere'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enraf Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0696
_diffrn_reflns_av_sigmaI/netI    0.0842
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7928
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_T_max  0.9851
_exptl_absorpt_correction_T_min  0.9609
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SORTAV (R.H. Blessing, 1995, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             474
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.237
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         3205
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0535
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0701P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1174
_refine_ls_wR_factor_ref         0.1293
_reflns_number_gt                2334
_reflns_number_total             3205
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            eCrystal-732.cif
_cod_data_source_block           s92
_cod_depositor_comments
;
Citation :
Ward, Robert S. and Light, Mark E. and Hursthouse, Michael B. (2000) 
University of Southampton, Crystal Structure Report Archive. 

More at:
http://ecrystals.chem.soton.ac.uk/732/

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'MONOCLINIC' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

'_exptl_absorpt_correction_type' value 'EMpirical' changed to
'empirical' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 3105 2015-03-04 15:46:00Z robertas 
;
_cod_original_cell_volume        1103.5(2)
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               1519287
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.8919(4) 0.2997(3) 0.46668(13) 0.0440(7) Uani 1 1 d . . .
O3 O 0.6917(4) 0.3958(3) 0.04764(13) 0.0435(7) Uani 1 1 d . . .
O2 O 0.5647(4) 0.4211(3) 0.46843(14) 0.0473(8) Uani 1 1 d . . .
O4 O 0.7455(4) 0.6824(3) -0.02634(13) 0.0442(8) Uani 1 1 d . . .
O6 O 1.1584(4) 0.4932(3) 0.24944(13) 0.0413(7) Uani 1 1 d . . .
C11 C 0.7912(5) 0.5254(5) 0.07989(19) 0.0354(10) Uani 1 1 d . . .
C13 C 0.9173(5) 0.8144(5) 0.0683(2) 0.0376(10) Uani 1 1 d . . .
H13 H 0.9404 0.9177 0.0407 0.045 Uiso 1 1 calc R . .
C9 C 0.9535(6) 0.6519(5) 0.17675(19) 0.0346(10) Uani 1 1 d . . .
C10 C 0.8568(5) 0.5119(5) 0.14746(19) 0.0367(10) Uani 1 1 d . . .
H10 H 0.8364 0.4070 0.1744 0.044 Uiso 1 1 calc R . .
C5 C 0.6127(6) 0.5874(5) 0.3592(2) 0.0418(11) Uani 1 1 d . . .
H5 H 0.4984 0.6318 0.3582 0.050 Uiso 1 1 calc R . .
C17 C 1.0277(5) 0.6312(5) 0.25089(19) 0.0350(10) Uani 1 1 d . . .
C12 C 0.8195(6) 0.6780(5) 0.0398(2) 0.0374(10) Uani 1 1 d . . .
O5 O 0.9716(4) 1.0507(3) 0.21771(14) 0.0461(8) Uani 1 1 d . . .
C1 C 0.8963(6) 0.5701(5) 0.30538(19) 0.0364(11) Uani 1 1 d . . .
C18 C 1.1142(5) 0.8073(5) 0.2751(2) 0.0375(10) Uani 1 1 d . . .
H18 H 1.1838 0.7873 0.3188 0.045 Uiso 1 1 calc R . .
C3 C 0.8354(6) 0.4157(5) 0.41471(19) 0.0363(10) Uani 1 1 d . . .
C4 C 0.6665(6) 0.4791(5) 0.41408(19) 0.0381(10) Uani 1 1 d . . .
C6 C 0.7277(6) 0.6308(5) 0.3054(2) 0.0412(11) Uani 1 1 d . . .
H6 H 0.6896 0.7043 0.2676 0.049 Uiso 1 1 calc R . .
C14 C 0.9825(5) 0.8026(4) 0.13662(19) 0.0352(10) Uani 1 1 d . . .
C2 C 0.9468(5) 0.4624(5) 0.36115(18) 0.0343(10) Uani 1 1 d . . .
H2 H 1.0616 0.4194 0.3625 0.041 Uiso 1 1 calc R . .
C21 C 1.2268(6) 0.8878(5) 0.2157(2) 0.0400(10) Uani 1 1 d . . .
C8 C 0.3902(6) 0.4777(6) 0.4690(2) 0.0592(13) Uani 1 1 d . . .
H8A H 0.3854 0.6072 0.4759 0.089 Uiso 1 1 calc R . .
H8B H 0.3291 0.4181 0.5076 0.089 Uiso 1 1 calc R . .
H8C H 0.3361 0.4469 0.4238 0.089 Uiso 1 1 calc R . .
C19 C 0.9888(6) 0.9623(5) 0.28565(19) 0.0453(11) Uani 1 1 d . . .
H19A H 0.8759 0.9172 0.3018 0.054 Uiso 1 1 calc R . .
H19B H 1.0338 1.0464 0.3215 0.054 Uiso 1 1 calc R . .
C20 C 1.0798(5) 0.9559(5) 0.16848(19) 0.0375(10) Uani 1 1 d . . .
H20 H 1.1242 1.0377 0.1309 0.045 Uiso 1 1 calc R . .
C7 C 0.9168(6) 0.3809(6) 0.5342(2) 0.0528(12) Uani 1 1 d . . .
H7A H 0.9916 0.4853 0.5291 0.079 Uiso 1 1 calc R . .
H7B H 0.9703 0.2949 0.5664 0.079 Uiso 1 1 calc R . .
H7C H 0.8055 0.4183 0.5534 0.079 Uiso 1 1 calc R . .
C15 C 0.6714(7) 0.2338(5) 0.0857(2) 0.0552(13) Uani 1 1 d . . .
H15A H 0.7840 0.1783 0.0930 0.083 Uiso 1 1 calc R . .
H15B H 0.5975 0.1525 0.0588 0.083 Uiso 1 1 calc R . .
H15C H 0.6185 0.2588 0.1317 0.083 Uiso 1 1 calc R . .
C16 C 0.7559(6) 0.8464(5) -0.0645(2) 0.0502(12) Uani 1 1 d . . .
H16A H 0.7051 0.9424 -0.0363 0.075 Uiso 1 1 calc R . .
H16B H 0.6930 0.8350 -0.1092 0.075 Uiso 1 1 calc R . .
H16C H 0.8765 0.8742 -0.0743 0.075 Uiso 1 1 calc R . .
O8 O 1.4470(4) 0.9781(3) 0.29617(14) 0.0516(8) Uani 1 1 d . . .
O7 O 1.3270(4) 0.7494(3) 0.18395(13) 0.0417(7) Uani 1 1 d . . .
C23 C 1.3377(6) 1.0388(5) 0.2413(2) 0.0434(11) Uani 1 1 d . . .
H23A H 1.4077 1.0852 0.2016 0.052 Uiso 1 1 calc R . .
H23B H 1.2643 1.1370 0.2589 0.052 Uiso 1 1 calc R . .
C22 C 1.4297(6) 0.7988(6) 0.1243(2) 0.0532(12) Uani 1 1 d . . .
H22A H 1.3599 0.8681 0.0911 0.080 Uiso 1 1 calc R . .
H22B H 1.4723 0.6910 0.1009 0.080 Uiso 1 1 calc R . .
H22C H 1.5272 0.8712 0.1403 0.080 Uiso 1 1 calc R . .
C24 C 1.5419(6) 1.1175(6) 0.3272(2) 0.0607(13) Uani 1 1 d . . .
H24A H 1.6209 1.1679 0.2921 0.091 Uiso 1 1 calc R . .
H24B H 1.6078 1.0710 0.3673 0.091 Uiso 1 1 calc R . .
H24C H 1.4632 1.2106 0.3437 0.091 Uiso 1 1 calc R . .
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'
O O 0.0106 0.0060 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C3 O1 C7 114.2(3) . .
C11 O3 C15 116.0(3) . .
C4 O2 C8 117.6(3) . .
C12 O4 C16 117.2(3) . .
C10 C11 O3 124.3(3) . .
C10 C11 C12 120.5(3) . .
O3 C11 C12 115.2(3) . .
C12 C13 C14 121.0(4) . .
C12 C13 H13 119.5 . .
C14 C13 H13 119.5 . .
C14 C9 C10 118.8(3) . .
C14 C9 C17 121.8(3) . .
C10 C9 C17 119.3(3) . .
C11 C10 C9 120.5(3) . .
C11 C10 H10 119.7 . .
C9 C10 H10 119.7 . .
C4 C5 C6 119.4(4) . .
C4 C5 H5 120.3 . .
C6 C5 H5 120.3 . .
O6 C17 C1 105.6(3) . .
O6 C17 C9 108.7(3) . .
C1 C17 C9 113.5(3) . .
O6 C17 C18 107.9(3) . .
C1 C17 C18 110.3(3) . .
C9 C17 C18 110.4(3) . .
O4 C12 C13 124.4(3) . .
O4 C12 C11 116.7(3) . .
C13 C12 C11 118.8(3) . .
C20 O5 C19 107.0(3) . .
C2 C1 C6 117.3(4) . .
C2 C1 C17 120.0(4) . .
C6 C1 C17 122.5(3) . .
C19 C18 C21 99.2(3) . .
C19 C18 C17 114.1(3) . .
C21 C18 C17 111.3(3) . .
C19 C18 H18 110.6 . .
C21 C18 H18 110.6 . .
C17 C18 H18 110.6 . .
C2 C3 O1 118.8(4) . .
C2 C3 C4 119.9(3) . .
O1 C3 C4 121.2(4) . .
O2 C4 C5 125.1(4) . .
O2 C4 C3 115.5(3) . .
C5 C4 C3 119.4(4) . .
C1 C6 C5 122.1(4) . .
C1 C6 H6 119.0 . .
C5 C6 H6 119.0 . .
C9 C14 C13 120.3(3) . .
C9 C14 C20 119.2(3) . .
C13 C14 C20 120.5(3) . .
C3 C2 C1 122.0(4) . .
C3 C2 H2 119.0 . .
C1 C2 H2 119.0 . .
O7 C21 C23 111.6(3) . .
O7 C21 C20 113.7(3) . .
C23 C21 C20 111.3(3) . .
O7 C21 C18 109.3(3) . .
C23 C21 C18 112.7(3) . .
C20 C21 C18 97.4(3) . .
O2 C8 H8A 109.5 . .
O2 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
O2 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
O5 C19 C18 106.8(3) . .
O5 C19 H19A 110.4 . .
C18 C19 H19A 110.4 . .
O5 C19 H19B 110.4 . .
C18 C19 H19B 110.4 . .
H19A C19 H19B 108.6 . .
O5 C20 C14 110.0(3) . .
O5 C20 C21 102.8(3) . .
C14 C20 C21 110.7(3) . .
O5 C20 H20 111.0 . .
C14 C20 H20 111.0 . .
C21 C20 H20 111.0 . .
O1 C7 H7A 109.5 . .
O1 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
O1 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
O3 C15 H15A 109.5 . .
O3 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
O3 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
O4 C16 H16A 109.5 . .
O4 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
O4 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C24 O8 C23 112.5(3) . .
C21 O7 C22 116.6(3) . .
O8 C23 C21 109.8(3) . .
O8 C23 H23A 109.7 . .
C21 C23 H23A 109.7 . .
O8 C23 H23B 109.7 . .
C21 C23 H23B 109.7 . .
H23A C23 H23B 108.2 . .
O7 C22 H22A 109.5 . .
O7 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
O7 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
O8 C24 H24A 109.5 . .
O8 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
O8 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C3 1.384(4) .
O1 C7 1.428(4) .
O3 C11 1.384(4) .
O3 C15 1.421(4) .
O2 C4 1.369(4) .
O2 C8 1.423(5) .
O4 C12 1.377(4) .
O4 C16 1.427(4) .
O6 C17 1.451(5) .
C11 C10 1.380(5) .
C11 C12 1.390(5) .
C13 C12 1.384(5) .
C13 C14 1.392(5) .
C13 H13 0.9500 .
C9 C14 1.379(5) .
C9 C10 1.405(5) .
C9 C17 1.525(5) .
C10 H10 0.9500 .
C5 C4 1.382(5) .
C5 C6 1.395(6) .
C5 H5 0.9500 .
C17 C1 1.523(6) .
C17 C18 1.551(5) .
O5 C20 1.443(5) .
O5 C19 1.452(4) .
C1 C2 1.385(5) .
C1 C6 1.389(6) .
C18 C19 1.530(5) .
C18 C21 1.548(5) .
C18 H18 1.0000 .
C3 C2 1.379(5) .
C3 C4 1.397(5) .
C6 H6 0.9500 .
C14 C20 1.502(5) .
C2 H2 0.9500 .
C21 O7 1.430(4) .
C21 C23 1.503(5) .
C21 C20 1.539(6) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 H20 1.0000 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
O8 C24 1.407(5) .
O8 C23 1.418(5) .
O7 C22 1.431(4) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
