Cholesteryl isobutylcarbonate
Park, Young Ja; Bae, Jinmi; Lah, Myoung Soo; Acta Crystallographica Section E 61 (2005) o2312–o2314; doi:10.1107/S1600536805020118

data_2206147
_publ_section_title
;
 Cholesteryl isobutylcarbonate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2312
_journal_page_last               o2314
_journal_paper_doi               10.1107/S1600536805020118
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C32 H54 O3'
_chemical_formula_moiety         'C32 H54 O3'
_chemical_formula_sum            'C32 H54 O3'
_chemical_formula_weight         486.75
_chemical_melting_point          98.9
_chemical_name_systematic
;
 Cholesteryl isobutylcarbonate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.984(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.005(3)
_cell_length_b                   10.2992(19)
_cell_length_c                   19.602(4)
_cell_measurement_reflns_used    4364
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.138
_cell_measurement_theta_min      2.406
_cell_volume                     2999.9(10)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_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_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0355
_diffrn_reflns_av_sigmaI/netI    0.0465
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16321
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.61
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.078
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.65
_exptl_crystal_size_min          0.43
_refine_diff_density_max         0.312
_refine_diff_density_min         -0.216
_refine_ls_extinction_coef       0.0021(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     788
_refine_ls_number_reflns         6790
_refine_ls_number_restraints     68
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0578
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1004P)^2^+0.2345P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1543
_refine_ls_wR_factor_ref         0.1689
_reflns_number_gt                5207
_reflns_number_total             6790
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf6437.cif
_cod_data_source_block           I
_cod_original_cell_volume        3000.0(10)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2206147
_cod_database_fobs_code          2206147