Oxopregnenyl 4-Allyloxybenzoate
Tomlin, D. W.; Bunning, T. J.; McHugh, C. M.; Adams, W. W.; Acta Crystallographica Section C 52 (1996) 3181–3183; doi:10.1107/S0108270196005562

data_2005773
_publ_section_title
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 Oxopregnenyl 4-Allyloxybenzoate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              3181
_journal_page_last               3183
_journal_paper_doi               10.1107/S0108270196005562
_journal_volume                  52
_journal_year                    1996
_chemical_formula_structural     'C31 H40 O4'
_chemical_formula_sum            'C31 H40 O4'
_chemical_formula_weight         476.7
_chemical_name_common            Pregnenolone-4-allyloxybenzoate
_chemical_name_systematic        Pregn-5-en-20-one-3-yl_4-allyloxybenzoate
_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'
_atom_type_scat_source
'International Tables for X-ray Crystallography Vol IV Tables 2.2B and 2.3.1'
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   7.460(1)
_cell_length_b                   17.118(3)
_cell_length_c                   20.707(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      11
_cell_measurement_theta_min      4
_cell_volume                     2644.3(7)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction
'Xtal3.2 DIFDAT ADDREF ABSORB SORTRF (Hall, Flack & Stewart, 1992)'
_computing_molecular_graphics    'Xtal3.2 ORTEP'
_computing_publication_material  'Xtal3.2 BONDLA CIFIO'
_computing_structure_refinement  'Xtal3.2 CRYLSQ'
_computing_structure_solution    'Xtal3.2 GENTAN'
_diffrn_ambient_temperature      296
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  .074
_diffrn_reflns_av_sigmaI/netI    .077
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            16410
_diffrn_reflns_reduction_process perpendicular_monochr_Lp
_diffrn_reflns_theta_max         29.97
_diffrn_reflns_theta_min         1.54
_diffrn_standards_decay_%        0.9
_diffrn_standards_interval_time  240
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.08
_exptl_absorpt_correction_T_max  0.9736
_exptl_absorpt_correction_T_min  0.9688
_exptl_absorpt_correction_type   gaussian
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_density_meas      1.20
_exptl_crystal_density_method    'flotation in a 45wt% sucrose solution'
_exptl_crystal_description       parallelpiped
_exptl_crystal_F_000             1031.88
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         .421
_refine_diff_density_min         -.447
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.473
_refine_ls_hydrogen_treatment
'H-atom positions calculated and refined as riding'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     316
_refine_ls_number_reflns         2701
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          .079
_refine_ls_shift/esd_max         .002
_refine_ls_shift/esd_mean        .0003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.000025F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .053
_reflns_number_observed          2701
_reflns_number_total             4320
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ha1161.cif
_cod_data_source_block           p4ab
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.000025F^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) +
0.000025F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2005773