3-(<i>m</i>-Bromophenyl)-1-(3-methyl-2-pyridyl)pyrrolidin-2,5-dione
Karolak-Wojciechowska, J.; Kwiatkowski, W.; Obniska, J.; Zejc, A.; Acta Crystallographica Section C 52 (1996) 1808–1810; doi:10.1107/S0108270196002028

data_2005095
_publ_section_title
;
 3-(<i>m</i>-Bromophenyl)-1-(3-methyl-2-pyridyl)pyrrolidin-2,5-dione
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1808
_journal_page_last               1810
_journal_paper_doi               10.1107/S0108270196002028
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C16 H13 Br N2 O2'
_chemical_formula_weight         345.19
_chemical_name_systematic
;
 1-(3'-Methyl-2'-pyridyl)-3-(-m-bromophenyl)pyrrolidin-2,5-dione
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                68.960(15)
_cell_angle_beta                 68.300(15)
_cell_angle_gamma                89.180(15)
_cell_formula_units_Z            2
_cell_length_a                   8.6110(10)
_cell_length_b                   9.8480(10)
_cell_length_c                   9.9480(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      55
_cell_measurement_theta_min      10
_cell_volume                     724.71(18)
_computing_cell_refinement       'KUMA Diffraction software'
_computing_data_collection       'KUMA Diffraction software'
_computing_data_reduction
' DATRED (P\`epe, 1979) KUMA Diffraction software'
_computing_molecular_graphics    SHELXL93
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'KUMA KM-4 '
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_sigmaI/netI    0.0255
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3123
_diffrn_reflns_theta_max         80.99
_diffrn_reflns_theta_min         5.17
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    3.919
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.33
_exptl_absorpt_correction_type
'empirical via \y scans (North, Phillips & Matthews, 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             348
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.92
_refine_diff_density_min         -0.97
_refine_ls_extinction_coef       0.0036(4)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.147
_refine_ls_goodness_of_fit_obs   1.135
_refine_ls_hydrogen_treatment    'H atoms: riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2956
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.147
_refine_ls_restrained_S_obs      1.135
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_obs          0.0567
_refine_ls_shift/esd_max         -0.21
_refine_ls_shift/esd_mean        0.062
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
; calc w = 1/[\s^2^(Fo^2^)+(0.059P)^2^+1.4438P] where
P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_wR_factor_all         0.1594
_refine_ls_wR_factor_obs         0.1399
_reflns_number_observed          2362
_reflns_number_total             2956
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            bm1056.cif
_cod_data_source_block           i22
_cod_original_cell_volume        724.71(13)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2005095