4-[2,4,6-Tris(1-methylethyl)benzoyl]benzoic Acid (<i>S</i>)-({-})-Proline
Fu, Tai Y.; Scheffer, John R.; Trotter, James; Acta Crystallographica Section C 53 (1997) 1259–1262; doi:10.1107/S0108270197005295

data_2006481
_publ_section_title
;
 4-[2,4,6-Tris(1-methylethyl)benzoyl]benzoic Acid
 (<i>S</i>)-({-})-Proline
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1259
_journal_page_last               1262
_journal_paper_doi               10.1107/S0108270197005295
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C23 H28 O3, C5 H9 N O2'
_chemical_formula_sum            'C28 H37 N O5'
_chemical_formula_weight         467.60
_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
_cell_angle_beta                 97.600(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.650(3)
_cell_length_b                   8.530(7)
_cell_length_c                   26.837(3)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    294
_cell_measurement_theta_max      29.5
_cell_measurement_theta_min      23.4
_cell_volume                     2643(2)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
1992)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1995)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution
'SIR92 (Altomare, Cascarano, Giacovazzo & Guagliardi, 1993)'
_diffrn_ambient_temperature      294
_diffrn_measurement_device       'Rigaku AFC6S'
_diffrn_measurement_method       '\w-2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_av_sigmaI/netI    0.070
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            5859
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         77.73
_diffrn_reflns_theta_min         3.33
_diffrn_standards_decay_%        1.0
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.642
_exptl_absorpt_correction_T_max  0.938
_exptl_absorpt_correction_T_min  0.882
_exptl_absorpt_correction_type
;
\y scans (North, Phillips & Matthews, 1968)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.32
_refine_diff_density_min         -0.32
_refine_ls_extinction_coef       0.16e-5(4)
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_ref   1.66
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     613
_refine_ls_number_reflns         5559
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.089
_refine_ls_R_factor_gt           0.053
_refine_ls_shift/esd_max         0.0062
_refine_ls_shift/esd_mean        0.0025
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(F~o~^2^) + 0.00063(F~o~^2^)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.149
_reflns_number_gt                3651
_reflns_number_total             5559
_reflns_threshold_expression     'I > 3\s(I)'
_cod_data_source_file            fg1301.cif
_cod_data_source_block           FG1301-F2-alldata
_cod_original_cell_volume        2644(2)
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C28 H37 N O5 '
_cod_database_code               2006481