(25<i>R</i>)-3β,16β-Diacetoxy-23-acetyl-22,26-epoxycholesta-5,22-diene <i>n</i>-hexane 0.8-solvate
Hernández Linares, María-Guadalupe; Carrasco-Carballo, Alan; Guerrero-Luna, Gabriel; Bernès, Sylvain; Aguirre Hernández, Gerardo; IUCrData 1 (2016) x160622–; doi:10.1107/S2414314616006222

data_1543146
_publ_section_title
;
 (25<i>R</i>)-3\b,16\b-Diacetoxy-23-acetyl-22,26-epoxycholesta-5,22-diene
 <i>n</i>-hexane 0.8-solvate
;
_journal_coeditor_code           ZP4003
_journal_issue                   4
_journal_name_full               IUCrData
_journal_page_first              x160622
_journal_paper_doi               10.1107/S2414314616006222
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C33 H48 O6, 0.8C6 H14'
_chemical_formula_moiety         'C33 H48 O6, 0.8(C6 H14)'
_chemical_formula_sum            'C37.8 H59.2 O6'
_chemical_formula_weight         609.65
_chemical_melting_point          368
_chemical_name_systematic
'(25<i>R</i>)-3\b,16\b-Diacetoxy-23-acetyl-22,26-epoxycholesta-5,22-diene <i>n</i>-hexane 0.8-solvate'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_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-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.64797(17)
_cell_length_b                   12.20869(17)
_cell_length_c                   25.7274(4)
_cell_measurement_reflns_used    10211
_cell_measurement_temperature    294.0(10)
_cell_measurement_theta_max      71.0760
_cell_measurement_theta_min      1.7080
_cell_volume                     3658.60(9)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku Oxford Diffraction, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku Oxford Diffraction, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku Oxford Diffraction, 2015)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2013 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      294.0(2)
_diffrn_detector_area_resol_mean 5.1980
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku SuperNova'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0195
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            19071
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.653
_diffrn_reflns_theta_min         3.436
_exptl_absorpt_coefficient_mu    0.575
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66288
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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(CrysAlis PRO; Rigaku Oxford Diffraction, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.107
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.152
_refine_diff_density_min         -0.112
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 2066 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   0.09(6)
_refine_ls_extinction_coef       0.00090(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     477
_refine_ls_number_reflns         6767
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0397
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0616P)^2^+0.1048P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1000
_refine_ls_wR_factor_ref         0.1061
_reflns_number_gt                5885
_reflns_number_total             6767
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zp4003sup1.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C37.80 H59.20 O6'
_cod_database_code               1543146
_shelx_hkl_checksum              82990
_shelx_res_checksum              20480
_cod_database_fobs_code 1543146