A Side-Chain Substituted Cholesterol Analog
Böcskei, Z.; Szendi, Z.; Sweet, F.; Acta Crystallographica Section C 52 (1996) 1302–1304; doi:10.1107/S0108270195016295

data_2004893
_publ_section_title
;
 A Side-Chain Substituted Cholesterol Analog
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1302
_journal_page_last               1304
_journal_paper_doi               10.1107/S0108270195016295
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C30 H48 O5'
_chemical_formula_weight         488.68
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method           SHELXL
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.926(2)
_cell_length_b                   32.800(4)
_cell_length_c                   6.283(4)
_cell_measurement_reflns_used    16
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      48.65
_cell_measurement_theta_min      27.61
_cell_volume                     2869.9(19)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1988)
;
_computing_data_reduction
'TEXSAN PROCESS (Molecular Structure Corporation, 1993)'
_computing_publication_material  'TEXSAN FINISH'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Rigaku AFC6S'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0921
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3356
_diffrn_reflns_theta_max         75.18
_diffrn_reflns_theta_min         2.69
_diffrn_standards_decay_%        0.67
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.592
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.131
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.276
_refine_ls_abs_structure_details 'Flack (1983) parameter = 1.1(12)'
_refine_ls_abs_structure_Flack   1.1(12)
_refine_ls_extinction_coef       0.0007(4)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   1.051
_refine_ls_goodness_of_fit_obs   1.200
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         3347
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.167
_refine_ls_restrained_S_obs      1.300
_refine_ls_R_factor_all          0.2176
_refine_ls_R_factor_obs          0.0705
_refine_ls_shift/esd_max         0.350
_refine_ls_shift/esd_mean        0.019
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.1237P)^2^ + 1.9639P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.3207
_refine_ls_wR_factor_obs         0.1907
_reflns_number_observed          1214
_reflns_number_total             3356
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ka1164.cif
_cod_data_source_block           zscon1
_cod_original_cell_volume        2870.0(18)
_cod_database_code               2004893