(3β,5α,25<i>R</i>)-12-(Hydroxyimino)spirostan-3-yl acetate
Carrasco-Carballo, Alan; Guerrero-Luna, Gabriel; Hernández Linares, María-Guadalupe; Bernès, Sylvain; IUCrData 2 (2017) x170491–; doi:10.1107/S2414314617004916

data_1546628
_publ_section_title
;
 (3\b,5\a,25<i>R</i>)-12-(Hydroxyimino)spirostan-3-yl acetate
;
_journal_coeditor_code           FF4016
_journal_issue                   4
_journal_name_full               IUCrData
_journal_page_first              x170491
_journal_paper_doi               10.1107/S2414314617004916
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C29 H45 N O5'
_chemical_formula_moiety         'C29 H45 N O5'
_chemical_formula_sum            'C29 H45 N O5'
_chemical_formula_weight         487.66
_chemical_melting_point          591
_chemical_name_systematic
;
(3\b,5\a,25<i>R</i>)-12-(Hydroxyimino)spirostan-3-yl acetate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.3161(2)
_cell_length_b                   9.9302(5)
_cell_length_c                   33.0414(11)
_cell_measurement_reflns_used    20674
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      22.41
_cell_measurement_theta_min      2.42
_cell_volume                     2728.58(18)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2015)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2015)
;
_computing_data_reduction
;
X-AREA (Stoe & Cie, 2015)
;
_computing_molecular_graphics
;
XP in SHELXTL-Plus (Sheldrick, 2008) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
publCif (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2016/6</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2014/5</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      295.0(2)
_diffrn_detector_area_resol_mean 5.81
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Stoe Stadivari'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56083
_diffrn_reflns_av_R_equivalents  0.0570
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            46178
_diffrn_reflns_theta_full        19.664
_diffrn_reflns_theta_max         21.601
_diffrn_reflns_theta_min         2.422
_exptl_absorpt_coefficient_mu    0.051
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_description       prism
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.151
_refine_diff_density_min         -0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.924
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     324
_refine_ls_number_reflns         6173
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.924
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0584P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0949
_refine_ls_wR_factor_ref         0.1065
_reflns_number_gt                4035
_reflns_number_total             6173
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ff4016sup1.cif
_cod_data_source_block           I
_cod_database_code               1546628
_cod_database_fobs_code          1546628
_shelx_hkl_checksum              7015
_shelx_res_checksum              36169