Ethyl 1-benzoyl-4-chloro-2-phenylprolinate
Tamazyan, Rafael; Ayvazyan, Armen; Martirosyan, Ashot; Martirosyan, Vahan; Raymond Schinazi; Acta Crystallographica Section E 63 (2007) o3967–o3967; doi:10.1107/S1600536807042213

data_2215434
_publ_section_title
;
 Ethyl 1-benzoyl-4-chloro-2-phenylprolinate
;
_journal_coeditor_code           CV2292
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3967
_journal_page_last               o3967
_journal_paper_doi               10.1107/S1600536807042213
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C20 H20 Cl N O3'
_chemical_formula_moiety         'C20 H20 Cl N O3'
_chemical_formula_sum            'C20 H20 Cl N O3'
_chemical_formula_weight         357.82
_chemical_melting_point          471
_chemical_name_systematic
;
Ethyl 1-benzoyl-4-chloro-2-phenylprolinate
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.52(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.4241(19)
_cell_length_b                   10.073(2)
_cell_length_c                   19.849(4)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      13
_cell_volume                     1839.4(7)
_computing_cell_refinement       'CAD-4 Manual (Enraf--Nonius, 1988)'
_computing_data_collection       'CAD-4 Manual (Enraf--Nonius, 1988)'
_computing_data_reduction        'HELENA  (Spek, 1997)'
_computing_molecular_graphics
'SHELXTL (Bruker, 2000) and ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_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  0.0249
_diffrn_reflns_av_sigmaI/netI    0.0619
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            11300
_diffrn_reflns_theta_full        29.97
_diffrn_reflns_theta_max         29.97
_diffrn_reflns_theta_min         1.05
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  180
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.226
_exptl_absorpt_correction_T_max  0.927
_exptl_absorpt_correction_T_min  0.875
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.256
_refine_diff_density_min         -0.183
_refine_ls_abs_structure_details 'Flack (1983), with how many Friedel pairs?'
_refine_ls_abs_structure_Flack   0.06(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         10705
_refine_ls_number_restraints     478
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.1273
_refine_ls_R_factor_gt           0.0604
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0523P)^2^+0.2357P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1161
_refine_ls_wR_factor_ref         0.1409
_reflns_number_gt                5925
_reflns_number_total             10705
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2292.cif
_cod_data_source_block           I
_cod_original_cell_volume        1839.5(7)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2215434
_cod_database_fobs_code          2215434