(20<i>S</i>,2''<i>S</i>)-20-[4'-(3''-Hydroxy-2''-methylpropyl)-3'-methylisoxazol-5-yl]-5<i>{β</i>}-pregnan-3β,16β-diol
Hernández Linares, María-Guadalupe; Sandoval Ramírez, Jesús; Meza Reyes, Socorro; Montiel Smith, Sara; Bernès, Sylvain; Acta Crystallographica Section E 65 (2009) o3265–o3266; doi:10.1107/S1600536809050478

data_2224340
_publ_section_title
(20<i>S</i>,2''<i>S</i>)-20-[4'-(3''-Hydroxy-2''-methylpropyl)-3'-methylisoxazol-5-yl]-5<i>{\b</i>}-pregnan-3\b,16\b-diol
_journal_coeditor_code           JJ2015
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3265
_journal_page_last               o3266
_journal_paper_doi               10.1107/S1600536809050478
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C29 H47 N O4'
_chemical_formula_moiety         'C29 H47 N O4'
_chemical_formula_sum            'C29 H47 N O4'
_chemical_formula_weight         473.68
_chemical_melting_point          500
_chemical_name_systematic
;
(20<i>S</i>,2''<i>S</i>)-20-[4'-(3''-Hydroxy-2''-methylpropyl)-3'-
methylisoxazol-5-yl]-5<i>\b</i>-pregnan-3\b,16\b-diol
;
_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'
_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                 98.500(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.5540(8)
_cell_length_b                   30.131(4)
_cell_length_c                   7.1971(10)
_cell_measurement_reflns_used    64
_cell_measurement_temperature    296.0(10)
_cell_measurement_theta_max      11.94
_cell_measurement_theta_min      3.73
_cell_volume                     1405.7(3)
_computing_cell_refinement       'XSCANS (Siemens, 1996)'
_computing_data_collection       'XSCANS (Siemens, 1996)'
_computing_data_reduction        'XSCANS (Siemens, 1996)'
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and Mercury (Macrae <i>et al.</i>,
2006)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.0(10)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0264
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            8425
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.70
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.119
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.131
_refine_diff_density_min         -0.116
_refine_ls_extinction_coef       0.026(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     322
_refine_ls_number_reflns         2534
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0352
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0410P)^2^+0.1586P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0808
_refine_ls_wR_factor_ref         0.0921
_reflns_number_gt                2003
_reflns_number_total             2534
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jj2015.cif
_cod_data_source_block           I
_cod_original_cell_volume        1405.6(3)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2224340
_cod_database_fobs_code          2224340