3-Benzyloxy-16-[(<i>N</i>-methyl-<i>N</i>-phenylamino)methylidene]estra-1,3,5(10)-trien-17-one
Matsumoto, Taisuke; Watanabe, Masataka; Matsumoto, Tomohiro; Mataka, Shuntaro; Thiemann, Thies; Acta Crystallographica Section C 60 (2004) o813–o814; doi:10.1107/S0108270104022711

data_2014479
_publ_section_title
3-Benzyloxy-16-[(<i>N</i>-methyl-<i>N</i>-phenylamino)methylidene]estra-1,3,5(10)-trien-17-one
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o813
_journal_page_last               o814
_journal_paper_doi               10.1107/S0108270104022711
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C33 H35 N O2'
_chemical_formula_moiety         'C33 H35 N O2'
_chemical_formula_sum            'C33 H35 N O2'
_chemical_formula_weight         477.65
_chemical_melting_point          204
_chemical_name_systematic
;
3-Benzyloxy-16-[(N-methyl-N-phenylamino)methylidene]oestra-1,3,5(10)-trien-
17-one
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.1333(2)
_cell_length_b                   11.4780(5)
_cell_length_c                   35.447(2)
_cell_measurement_reflns_used    5574
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.3
_cell_volume                     2495.4(2)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 1999)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics
'PLATON (Spek, 2003) and Mercury (Please provide reference)'
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'CRYSTALS (Watkin et al., 1996)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.9970
_diffrn_measured_fraction_theta_max 0.9970
_diffrn_measurement_device_type  'Rigaku Saturn70 CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.056
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            25566
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_standards_decay_%        0.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1024.00
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.21
_refine_ls_extinction_coef       42.(4)
_refine_ls_extinction_method     'Larson (1970), eq. 22'
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     361
_refine_ls_number_reflns         3276
_refine_ls_R_factor_gt           0.0340
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[0.578\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0620
_reflns_number_gt                2156
_reflns_number_total             3276
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            ga1072.cif
_cod_data_source_block           I
_cod_depositor_comments
;
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_database_code               2014479