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_2012260
_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_iupac          'C31 H44 O1'
_chemical_formula_moiety         'C31 H44 O1'
_chemical_formula_sum            'C31 H44 O'
_chemical_formula_weight         432.66
_chemical_name_systematic
;
4,4-dimethyl-23-phenyl-24-nor-5\a-cholane-8,14-dien-3\b-ol
;
_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'
_cell_angle_alpha                90
_cell_angle_beta                 93.28(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.271(3)
_cell_length_b                   9.733(5)
_cell_length_c                   35.98(2)
_cell_measurement_reflns_used    114
_cell_measurement_temperature    150
_cell_measurement_theta_max      16.8
_cell_measurement_theta_min      3.1
_cell_volume                     2542(2)
_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      293
_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 with \k offsets'
_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  .0477
_diffrn_reflns_av_sigmaI/netI    .0323
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            15221
_diffrn_reflns_reduction_process
;
  ?
;
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.13
_exptl_absorpt_coefficient_mu    .066
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.130
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             952
_exptl_crystal_size_max          .3
_exptl_crystal_size_mid          .3
_exptl_crystal_size_min          .3
_refine_diff_density_max         .18
_refine_diff_density_min         -.14
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     590
_refine_ls_number_reflns         4842
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          .0496
_refine_ls_R_factor_gt           .0443
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(F~o~^2^)+(0.0516P)^2^+0.49P] where P = (F~o~^2^+2F~c~^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1156
_reflns_number_gt                4455
_reflns_number_total             4842
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg1052.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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_original_sg_symbol_Hall     'P 2y1'
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C31 H44 O1'
_cod_database_code               2012260
_cod_database_fobs_code          2012260