<i>N</i>,<i>N</i>'-Bis(3β-acetoxy-5α-cholest-6-ylidene)hydrazine
Tabassum, Zishan; Sulaiman, Othman; Ibrahim, M. N. Mohamad; Quah, Ching Kheng; Fun, Hoong-Kun; Acta Crystallographica Section E 67 (2011) o522–o523; doi:10.1107/S1600536811003254

data_2229209
_publ_section_title
;
 <i>N</i>,<i>N</i>'-Bis(3\b-acetoxy-5\a-cholest-6-ylidene)hydrazine
;
_journal_coeditor_code           RZ2546
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o522
_journal_page_last               o523
_journal_paper_doi               10.1107/S1600536811003254
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C58 H96 N2 O4'
_chemical_formula_moiety         'C58 H96 N2 O4'
_chemical_formula_sum            'C58 H96 N2 O4'
_chemical_formula_weight         885.37
_chemical_name_systematic
;
<i>N</i>,<i>N</i>'-Bis(3\b-acetoxy-5\a-cholest-6-ylidene)hydrazine
;
_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                65.832(2)
_cell_angle_beta                 89.562(2)
_cell_angle_gamma                81.364(2)
_cell_formula_units_Z            2
_cell_length_a                   9.5892(4)
_cell_length_b                   16.1622(6)
_cell_length_c                   19.5255(7)
_cell_measurement_reflns_used    9873
_cell_measurement_temperature    100
_cell_measurement_theta_max      64.32
_cell_measurement_theta_min      2.48
_cell_volume                     2724.70(19)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Bruker APEX DUO CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_sigmaI/netI    0.0256
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            109300
_diffrn_reflns_theta_full        64.96
_diffrn_reflns_theta_max         64.96
_diffrn_reflns_theta_min         2.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.502
_exptl_absorpt_correction_T_max  0.8603
_exptl_absorpt_correction_T_min  0.7362
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.079
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             980
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.471
_exptl_crystal_size_min          0.309
_refine_diff_density_max         0.761
_refine_diff_density_min         -0.784
_refine_ls_abs_structure_details 'Flack (1983), 6966 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.04(17)
_refine_ls_extinction_coef       0.0332(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXTL (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.188
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1266
_refine_ls_number_reflns         15864
_refine_ls_number_restraints     258
_refine_ls_restrained_S_all      1.201
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0572
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1043P)^2^+0.2507P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1397
_refine_ls_wR_factor_ref         0.1510
_reflns_number_gt                15509
_reflns_number_total             15864
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz2546.cif
_cod_data_source_block           I
_cod_original_cell_volume        2724.70(18)
_cod_database_code               2229209
_cod_database_fobs_code          2229209