1-Benzoyl-5-hydroxy-2,4-diphenyl-5-propionyloxy-3-imidazoline
Bolte, Michael; Acta Crystallographica Section C 53 (1997) IUC9700027–; doi:10.1107/S0108270197099290

data_2006869
_publ_section_title
;
 1-Benzoyl-5-hydroxy-2,4-diphenyl-5-propionyloxy-3-imidazoline
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9700027
_journal_paper_doi               10.1107/S0108270197099290
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'C25 H22 N2 O4'
_chemical_formula_weight         414.45
_chemical_name_systematic
;
1-Benzoyl-2,4-diphenyl-5-hydroxy-5-propionyl-3-imidazoline
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90
_cell_angle_beta                 91.1970(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.04100(10)
_cell_length_b                   9.93540(10)
_cell_length_c                   18.3966(3)
_cell_measurement_reflns_used    8129
_cell_measurement_temperature    293
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.00
_cell_volume                     1103.92(3)
_computing_cell_refinement       'Siemens SMART'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SAINT'
_computing_molecular_graphics    'XP (Siemens XTL-Plus)'
_computing_structure_refinement  'SHELXL-96 (Sheldrick, 1996b)'
_computing_structure_solution    'SHELXS-96 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Siemens CCD three circle diffractometer'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'highly oriented graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_sigmaI/netI    0.0293
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12467
_diffrn_reflns_theta_max         26.25
_diffrn_reflns_theta_min         2.21
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  540
_diffrn_standards_number         236
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8811
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick,1996a)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_description       block
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.168
_refine_diff_density_min         -0.190
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   1.9(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.115
_refine_ls_goodness_of_fit_obs   1.148
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         3929
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.115
_refine_ls_restrained_S_obs      1.148
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_obs          .0442
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
' w=1/[\s^2^(Fo^2^)+(0.0615P)^2^+0.0522P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1092
_refine_ls_wR_factor_obs         .1039
_reflns_number_observed          3388
_reflns_number_total             3929
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            qa0016.cif
_cod_data_source_block           schue9
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2006869
_cod_database_fobs_code          2006869