3β-Chloro-<i>N</i>-methoxy-<i>N</i>-methylcholest-5-ene-24-carboxamide
González, Karilys; Nieves, Karinel; Rodríguez, Abimael D.; Acta Crystallographica Section E 68 (2012) o3471–; doi:10.1107/S160053681204679X

data_2236868
_publ_section_title
;
 3\b-Chloro-<i>N</i>-methoxy-<i>N</i>-methylcholest-5-ene-24-carboxamide
;
_journal_coeditor_code           FY2071
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3471
_journal_paper_doi               10.1107/S160053681204679X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C26 H42 Cl N O2'
_chemical_formula_moiety         'C26 H42 Cl N O2'
_chemical_formula_sum            'C26 H42 Cl N O2'
_chemical_formula_weight         436.06
_chemical_name_systematic
;
3\b-Chloro-<i>N</i>-methoxy-<i>N</i>-methylcholest-5-ene-24-carboxamide
;
_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                   7.5263(2)
_cell_length_b                   16.2157(4)
_cell_length_c                   20.8850(5)
_cell_measurement_reflns_used    5845
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.90
_cell_measurement_theta_min      2.69
_cell_volume                     2548.89(11)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008<i>b</i>)'
_computing_publication_material  '<i>SHELXTL</i> (Sheldrick, 2008<i>b</i>'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008<i>b</i>)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008<i>b</i>)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \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  0.0347
_diffrn_reflns_av_sigmaI/netI    0.0369
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            23203
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.171
_exptl_absorpt_correction_T_max  0.9865
_exptl_absorpt_correction_T_min  0.9490
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 2008<i>a</i>)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.136
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.186
_refine_diff_density_min         -0.144
_refine_ls_abs_structure_details 'Flack (1983), 2662 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.04(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         6244
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.1123
_refine_ls_R_factor_gt           0.0557
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0698P)^2^+0.2353P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1310
_refine_ls_wR_factor_ref         0.1565
_reflns_number_gt                3307
_reflns_number_total             6244
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            fy2071.cif
_cod_data_source_block           I
_cod_database_code               2236868
_cod_database_fobs_code          2236868