(8<i>R</i>,9<i>S</i>,13<i>S</i>,14<i>S</i>)-17-Butyl-3-methoxy-17-aza-<i>D</i>-homoestra-1,3,5(10)-triene-16,17a-dione
Hema, R.; Parthasarathi, V.; Ranju, Bansal; Linden, Anthony; Acta Crystallographica Section E 61 (2005) o3098–o3100; doi:10.1107/S1600536805027042

data_2206716
_publ_section_title
(8<i>R</i>,9<i>S</i>,13<i>S</i>,14<i>S</i>)-17-Butyl-3-methoxy-17-aza-<i>D</i>-homoestra-1,3,5(10)-triene-16,17a-dione
_journal_coeditor_code           HG6236
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3098
_journal_page_last               o3100
_journal_paper_doi               10.1107/S1600536805027042
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C23 H31 N O3'
_chemical_formula_moiety         'C23 H31 N O3'
_chemical_formula_sum            'C23 H31 N O3'
_chemical_formula_weight         369.49
_chemical_name_systematic
;
17-Butyl-3-methoxy-17-aza-D-homoestra-1,3,5(10)-triene-16,17a-dione
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.92430(10)
_cell_length_b                   11.0968(3)
_cell_length_c                   30.2328(7)
_cell_measurement_reflns_used    3360
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      30.03
_cell_measurement_theta_min      2.0
_cell_volume                     1987.53(8)
_computing_cell_refinement       'DENZO--SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'DENZO--SMN and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1999)'
_computing_publication_material  'SHELXL97 and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      160(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f and \w scans with \k offsets'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'Nonius FR590 sealed tube generator'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.059
_diffrn_reflns_av_sigmaI/netI    0.0448
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            34883
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         2.69
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.211
_refine_diff_density_min         -0.195
_refine_ls_abs_structure_details 'Flack & Bernardinelli (2000)'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         3339
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0430
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0577P)^2^+0.1792P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0984
_refine_ls_wR_factor_ref         0.1095
_reflns_number_gt                2699
_reflns_number_total             3343
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg6236.cif
_cod_data_source_block           I
_cod_database_code               2206716
_cod_database_fobs_code          2206716