3α,20-Bis(dimethylamino)-4,4,14-trimethyl-9,19-cyclo-5α-pregnan-16-ol
Hai-Feng Liu; Li-Na Huang; Min Ji; Acta Crystallographica Section E 62 (2006) o4517–o4518; doi:10.1107/S1600536806037251

data_2210659
_publ_section_title
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 3\a,20-Bis(dimethylamino)-4,4,14-trimethyl-9,19-cyclo-5\a-pregnan-16-ol
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_journal_coeditor_code           HK2124
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4517
_journal_page_last               o4518
_journal_paper_doi               10.1107/S1600536806037251
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C28 H50 N2 O'
_chemical_formula_moiety         'C28 H50 N2 O'
_chemical_formula_sum            'C28 H50 N2 O'
_chemical_formula_weight         430.70
_chemical_melting_point          514.5(5)
_chemical_name_common            'Cyclovirobuxine A'
_chemical_name_systematic
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3\a,20-Bis(dimethylamino)-4,4,14-trimethyl-9,19-cyclo-5\a-pregnan-16-ol
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                77.993(9)
_cell_angle_beta                 87.575(10)
_cell_angle_gamma                67.574(8)
_cell_formula_units_Z            1
_cell_length_a                   6.245(3)
_cell_length_b                   7.106(4)
_cell_length_c                   15.858(8)
_cell_measurement_reflns_used    514
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      18.942
_cell_measurement_theta_min      2.629
_cell_volume                     635.7(6)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0422
_diffrn_reflns_av_sigmaI/netI    0.1062
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3380
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.63
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_T_max  0.9933
_exptl_absorpt_correction_T_min  0.9705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SABABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.125
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             240
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.160
_refine_diff_density_min         -0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         2224
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.1363
_refine_ls_R_factor_gt           0.0537
_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^)+(0.0225P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0782
_refine_ls_wR_factor_ref         0.0954
_reflns_number_gt                1002
_reflns_number_total             2224
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2124.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:

'_chemical_melting_point' value '514-515' was changed to '514.5(5)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '514-515' was changed to '514.5(5)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2210659
_cod_database_fobs_code          2210659