Cholesteryl 4-(8-Octenyloxy)benzoate
Chabinyc, M. L.; Fratini, A. V.; Socci, E. P.; Farmer, B. L.; Bunning, T. J.; Adams, W. W.; Acta Crystallographica Section C 51 (1995) 1444–1447; doi:10.1107/S010827019500093X

data_2003649
_publ_section_title
;
 Cholesteryl 4-(8-Octenyloxy)benzoate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1444
_journal_page_last               1447
_journal_paper_doi               10.1107/S010827019500093X
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'synthesized by authors'
_chemical_formula_structural     'C42 H64 O3'
_chemical_formula_sum            'C42 H64 O3'
_chemical_formula_weight         616.93
_chemical_melting_point          396.15
_chemical_name_common            ' cholesteryl-4-octeneoxybenzoate'
_chemical_name_systematic        ' cholesteryl-4-octeneoxybenzoate'
_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'
_cell_angle_alpha                90.00000
_cell_angle_beta                 105.25(1)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            2
_cell_length_a                   15.134(2)
_cell_length_b                   7.403(2)
_cell_length_c                   17.270(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      13.88
_cell_measurement_theta_min      9.33
_cell_volume                     1866.7(6)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'Xtal3.2 (Hall, Flack & Stewart, 1992)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'Xtal3.2 BONDLA CIFIO'
_computing_structure_refinement  'Xtal3.2 CRYLSQ'
_computing_structure_solution    'SIR88 (Burla et al., 1989)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       Enraf_Nonius_CAD4
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine focus AEG Mo tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  .058
_diffrn_reflns_av_sigmaI/netI    .137
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8455
_diffrn_reflns_reduction_process perpendicular_monochr_Lp
_diffrn_reflns_theta_max         29.97
_diffrn_reflns_theta_min         2.08
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_count 120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.07
_exptl_absorpt_correction_T_max  0.9855
_exptl_absorpt_correction_T_min  0.9758
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'Busing and Levy Gaussian Integration'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.098
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             679.92
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.30
_refine_diff_density_max         .721
_refine_diff_density_min         -.516
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.492
_refine_ls_goodness_of_fit_obs   1.549
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     597
_refine_ls_number_reflns         2545
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .163
_refine_ls_R_factor_obs          .059
_refine_ls_shift/esd_max         .1
_refine_ls_shift/esd_mean        .006
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.00025F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .079
_refine_ls_wR_factor_obs         .050
_reflns_limit_h_max              21
_reflns_limit_h_min              0
_reflns_limit_k_max              10
_reflns_limit_k_min              0
_reflns_limit_l_max              23
_reflns_limit_l_min              -24
_reflns_number_observed          2545
_reflns_number_total             5822
_reflns_observed_criterion       >2.0\s(I)
_cod_data_source_file            cr1163.cif
_cod_data_source_block           c4ob
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '123_C' was changed to '396.15' - it
was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F) + 0.00025F^2^]' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = 1/[\s^2^(F) +
0.00025F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_Hall     'P 2y1'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2003649
_cod_database_fobs_code          2003649