(3<i>S</i>,4<i>S</i>,5<i>S</i>,10<i>S</i>,13<i>R</i>,14<i>R</i>,17<i>R</i>)-4α,14α-Dimethyl-3β-tosyl-5α-ergost-8-ene-7,11,24-trione at 100 K
Mazoir, Noureddine; Berraho, Moha; Fraisse, Bernard; Benharref, Ahmed; Bouhmaida, Nouzha; Acta Crystallographica Section E 62 (2006) o2153–o2155; doi:10.1107/S1600536806015340

data_2209154
_publ_section_title
;(3<i>S</i>,4<i>S</i>,5<i>S</i>,10<i>S</i>,13<i>R</i>,14<i>R</i>,17<i>R</i>)-4\a,14\a-Dimethyl-3\b-tosyl-5\a-ergost-8-ene-7,11,24-trione
 at 100 K
;
_journal_coeditor_code           DN3006
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2153
_journal_page_last               o2155
_journal_paper_doi               10.1107/S1600536806015340
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C36 H50 O6 S1'
_chemical_formula_moiety         'C36 H50 O6 S1'
_chemical_formula_sum            'C36 H50 O6 S'
_chemical_formula_weight         610.82
_chemical_name_systematic
;
(3S,4S,5S,10S,13R,14R,17R)-4\a,14\a-Dimethyl-3\b-tosyl-5\a-ergost-8-
ene-7,11,24-trione
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 130.0930(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.8485(11)
_cell_length_b                   10.7287(9)
_cell_length_c                   17.3888(9)
_cell_measurement_reflns_used    4244
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      58.16
_cell_measurement_theta_min      4.453
_cell_volume                     3260.9(4)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and CAMERON (Watkin <i>et al.</i>, 1993)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       \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  0.0479
_diffrn_reflns_av_sigmaI/netI    0.0380
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            54767
_diffrn_reflns_theta_full        29.59
_diffrn_reflns_theta_max         29.59
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    0.144
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.976
_refine_diff_density_min         -0.376
_refine_ls_abs_structure_details 'Flack (1983), with 3899 Friedel pairs'
_refine_ls_abs_structure_Flack   0.00(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     414
_refine_ls_number_reflns         8502
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0588
_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^)+(0.0801P)^2^+3.519P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1456
_refine_ls_wR_factor_ref         0.1569
_reflns_number_gt                6899
_reflns_number_total             8502
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn3006.cif
_cod_data_source_block           II
_cod_original_sg_symbol_Hall     C2y
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2209154
_cod_database_fobs_code          2209154