1-(Cholest-4-en-3β-yl)-2,2,2-trichloroethanimidate <i>tert</i>-butyl methyl ether hemisolvate
Simon Fielder; Daryl D. Rowan; Michael S. Sherburn; Anthony K. Burrell; Acta Crystallographica Section E 57 (2001) o533–o534; doi:10.1107/S160053680100825X

data_2200352
_publ_section_title
;
 1-(Cholest-4-en-3\b-yl)-2,2,2-trichloroethanimidate <i>tert</i>-butyl
 methyl ether hemisolvate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o533
_journal_page_last               o534
_journal_paper_doi               10.1107/S160053680100825X
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C29 H45 Cl3 N O, 0.5C5 H12 O1'
_chemical_formula_moiety         'C29 H45 Cl3 N O, 0.5C5 H12 O1'
_chemical_formula_sum            'C31.5 H51 Cl3 N O1.5'
_chemical_formula_weight         574.08
_chemical_name_common            'Cholesteryl Trichloroacetimidate'
_chemical_name_systematic
;
?
;
_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'
_cell_angle_alpha                90
_cell_angle_beta                 109.14(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   29.037(13)
_cell_length_b                   9.072(6)
_cell_length_c                   12.628(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      9
_cell_volume                     3143(3)
_computing_cell_refinement       CAD-4/PC
_computing_data_collection       'CAD-4/PC (Enraf-Nonius, 1993)'
_computing_data_reduction        'XCAD4B (Harms, 1994)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_max .990
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4 '
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .022
_diffrn_reflns_av_sigmaI/netI    .024
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3008
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.5
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .318
_exptl_absorpt_correction_T_max  .911
_exptl_absorpt_correction_T_min  .857
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          .50
_exptl_crystal_size_mid          .50
_exptl_crystal_size_min          .30
_refine_diff_density_max         .97
_refine_diff_density_min         -.72
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   .00(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         2926
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.03
_refine_ls_R_factor_all          .086
_refine_ls_R_factor_gt           .078
_refine_ls_shift/su_max          .048
_refine_ls_shift/su_mean         .004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1249P)^2^+13.5363P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .221
_reflns_number_gt                2640
_reflns_number_total             2926
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk6022.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2'
_cod_original_formula_sum        'C31.50 H51 Cl3 N O1.50'
_cod_database_code               2200352
_cod_database_fobs_code          2200352