6-[3-Hydroxy-17-oxoestra-1,3,5(10)-trien-7β-yl]hexanenitrile
Yamamoto, Chishou; Matsumoto, Taisuke; Watanabe, Masataka; Hitzer, Eckhard M. S.; Mataka, Shuntaro; Thiemann, Thies; Acta Crystallographica Section C 60 (2004) o130–o132; doi:10.1107/S010827010302866X

data_2013785
_publ_section_title
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 6-[3-Hydroxy-17-oxoestra-1,3,5(10)-trien-7\b-yl]hexanenitrile
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o130
_journal_page_last               o132
_journal_paper_doi               10.1107/S010827010302866X
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C24 H31 N O2'
_chemical_formula_moiety         'C24 H31 N O2'
_chemical_formula_sum            'C24 H31 N O2'
_chemical_formula_weight         365.51
_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                 107.25(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.639(3)
_cell_length_b                   13.530(6)
_cell_length_c                   11.910(5)
_cell_measurement_reflns_used    9657
_cell_measurement_temperature    293.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     1021.7(8)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction
'CrystalStructure (Molecular Structure Corporation & Rigaku, 2003)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and PLATON (Spek, 2003)'
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'CRYSTALS (Watkins et al., 1996)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9923
_diffrn_measured_fraction_theta_max 0.9984
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            20270
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.46
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             396.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.25
_refine_ls_extinction_coef       89E1(5)
_refine_ls_extinction_method     'Eq. 22 in Larson (1970)'
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     276
_refine_ls_number_reflns         2441
_refine_ls_R_factor_gt           0.035
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[0.0003Fo^2^ + 1.0\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.082
_reflns_number_gt                2082
_reflns_number_total             2458
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ga1026.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1021.7(7)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2013785