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_2012261
_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          'C30 H42 O'
_chemical_formula_moiety         'C30 H42 O'
_chemical_formula_sum            'C30 H42 O'
_chemical_formula_weight         418.64
_chemical_name_common            ORG39097
_chemical_name_systematic
;
4,4-dimethyl-22-phenyl-23,24-dinor-5\a-cholane-8,14-dien-3\b-ol
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 121.927(12)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.785(9)
_cell_length_b                   13.610(3)
_cell_length_c                   19.080(7)
_cell_measurement_reflns_used    32980
_cell_measurement_temperature    150
_cell_measurement_theta_max      28.42
_cell_measurement_theta_min      2.02
_cell_volume                     5242(3)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'DENZO (Otwinowski & Minor, 1997)'
_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 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  .0487
_diffrn_reflns_av_sigmaI/netI    .0303
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            29708
_diffrn_reflns_reduction_process
;
  ?
;
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    .062
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.061
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          .2
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .1
_refine_diff_density_max         .27
_refine_diff_density_min         -.29
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         4917
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          .0479
_refine_ls_R_factor_gt           .0459
_refine_ls_shift/su_max          .034
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(F~o~^2^)+(0.0671P)^2^+2.59P] where P=(F~o~^2^+2F~c~^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1194
_reflns_number_gt                4763
_reflns_number_total             4917
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg1052.cif
_cod_data_source_block           III
_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_H-M      'C 2'
_cod_database_code               2012261
_cod_database_fobs_code          2012261