<i>cis</i>-1-Benzoyl-2-(2-benzyloxy-5-chlorophenyl)-4-chloropyrrolidine-2-carbonitrile
Tamazyan, Rafael; Matevosyan, Levon; Martirosyan, Ashot; Gasparyan, Sahak; Raymond Schinazi; Acta Crystallographica Section E 63 (2007) o4069–o4069; doi:10.1107/S1600536807043875

data_2215498
_publ_section_title
<i>cis</i>-1-Benzoyl-2-(2-benzyloxy-5-chlorophenyl)-4-chloropyrrolidine-2-carbonitrile
_journal_coeditor_code           HB2520
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4069
_journal_page_last               o4069
_journal_paper_doi               10.1107/S1600536807043875
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C25 H20 Cl2 N2 O2'
_chemical_formula_moiety         'C25 H20 Cl2 N2 O2'
_chemical_formula_sum            'C25 H20 Cl2 N2 O2'
_chemical_formula_weight         451.33
_chemical_melting_point          470
_chemical_name_common
1-benzoyl-2-(2-benzyloxyphenyl)-2-pyrrolidinecarbonitrile
_chemical_name_systematic
;
<i>cis</i>-1-Benzoyl-2-(2-benzyloxy-5-chlorophenyl)-4-
chloropyrrolidine-2-carbonitrile
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                72.12(3)
_cell_angle_beta                 85.82(3)
_cell_angle_gamma                63.71(3)
_cell_formula_units_Z            2
_cell_length_a                   9.803(2)
_cell_length_b                   10.653(2)
_cell_length_c                   12.364(3)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19
_cell_measurement_theta_min      8
_cell_volume                     1098.7(5)
_computing_cell_refinement       'CAD-4 (Enraf--Nonius, 1988)'
_computing_data_collection       'CAD-4 (Enraf--Nonius, 1988)'
_computing_data_reduction        'HELENA (Meetsma & Spek, 2000)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0220
_diffrn_reflns_av_sigmaI/netI    0.0260
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5515
_diffrn_reflns_theta_full        27.98
_diffrn_reflns_theta_max         27.98
_diffrn_reflns_theta_min         1.74
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  180
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.320
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.289
_refine_diff_density_min         -0.504
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         5275
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0460
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0610P)^2^+0.5189P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1171
_refine_ls_wR_factor_ref         0.1307
_reflns_number_gt                4051
_reflns_number_total             5275
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2520.cif
_cod_data_source_block           I
_cod_database_code               2215498
_cod_database_fobs_code          2215498