1-(3-Chloro-4-fluorophenyl)-5-(2-diazoacetyl)-4-phenylpyrrolidin-2-one
Ray, Jayanta Kumar; Haldar, Pranab; Canle L., M.; Fernández P., M. I.; Santaballa, J. A.; Acta Crystallographica Section E 66 (2010) o2103–; doi:10.1107/S1600536810024657

data_2226806
_publ_section_title
;
 1-(3-Chloro-4-fluorophenyl)-5-(2-diazoacetyl)-4-phenylpyrrolidin-2-one
;
_journal_coeditor_code           BX2286
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2103
_journal_paper_doi               10.1107/S1600536810024657
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C18 H13 Cl F N3 O2'
_chemical_formula_moiety         'C18 H13 Cl F N3 O2'
_chemical_formula_sum            'C18 H13 Cl F N3 O2'
_chemical_formula_weight         357.76
_chemical_melting_point          408
_chemical_name_systematic
;
(4<i>R</i>,5<i>S</i>)-1-(3-Chloro-4-fluorophenyl)-5-(2-diazoacetyl)-
4-phenylpyrrolidin-2-one
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 91.088(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.3498(3)
_cell_length_b                   9.2252(3)
_cell_length_c                   17.1639(5)
_cell_measurement_reflns_used    7474
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.295
_cell_measurement_theta_min      2.5065
_cell_volume                     1638.50(9)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT and XPREP (Bruker, 2003)'
_computing_molecular_graphics    'PLUTON (Spek, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0206
_diffrn_reflns_av_sigmaI/netI    0.0179
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16359
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         2.51
_exptl_absorpt_coefficient_mu    0.261
_exptl_absorpt_correction_T_max  0.952
_exptl_absorpt_correction_T_min  0.901
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.380
_exptl_crystal_size_min          0.210
_refine_diff_density_max         0.417
_refine_diff_density_min         -0.327
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.900
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         4084
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.900
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.4639P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1148
_refine_ls_wR_factor_ref         0.1225
_reflns_number_gt                3597
_reflns_number_total             4084
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            bx2286.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2226806
_cod_database_fobs_code          2226806