Conformational comparison of five follicular fluid meiosis-activating sterol-related active and inactive compounds
Boer, D. Roeland; Kooijman, Huub; Groen, Marinus; van der Louw, Jaap; Kelder, Jan; Kroon, Jan; Acta Crystallographica Section C 57 (2001) 1177–1181; doi:10.1107/S0108270101010010

data_2012262
_publ_section_title
;
 Conformational comparison of five follicular fluid meiosis-activating
 sterol-related active and inactive compounds
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1177
_journal_page_last               1181
_journal_paper_doi               10.1107/S0108270101010010
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C28 H44 O2'
_chemical_formula_sum            'C28 H44 O2'
_chemical_formula_weight         412.63
_chemical_name_systematic
;
4,4-dimethyl-22-oxa-5\a,20\b-cholesta-8,14,24-trien-3\b-ol
;
_space_group_IT_number           171
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 62'
_symmetry_space_group_name_H-M   'P 62'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   24.661(10)
_cell_length_b                   24.661(10)
_cell_length_c                   7.232(10)
_cell_measurement_reflns_used    45
_cell_measurement_temperature    150
_cell_measurement_theta_max      11.5
_cell_measurement_theta_min      3.8
_cell_volume                     3809(6)
_computing_cell_refinement       'DiRaX (Duisenberg, 1992)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'EVAL14 (Duisenberg, 1998)'
_computing_molecular_graphics    'PLATON (Spek, 2001)'
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 18.4
_diffrn_measured_fraction_theta_full .99
_diffrn_measured_fraction_theta_max .99
_diffrn_measurement_device_type  'Enraf-Nonius \k-CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0454
_diffrn_reflns_av_sigmaI/netI    .0282
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            13233
_diffrn_reflns_reduction_process
;
  ?
;
_diffrn_reflns_theta_full        24.8
_diffrn_reflns_theta_max         24.8
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    .065
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.079
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          .6
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .2
_refine_diff_density_max         .52
_refine_diff_density_min         -.36
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         2343
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          .0823
_refine_ls_R_factor_gt           .0753
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(F~o~^2^)+(0.0010P)^2^+8.00P] where P = (F~o~^2^+2F~c~^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1399
_reflns_number_gt                2161
_reflns_number_total             2343
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg1052.cif
_cod_data_source_block           IV
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2012262
_cod_database_fobs_code          2012262