<i>N</i>-(3-Bromo-2-methylphenyl)-2-oxo-1,2-dihydropyridine-3-carboxamide
Xu, Yun-Hua; Long, Sihui; Acta Crystallographica Section E 68 (2012) o1134–; doi:10.1107/S1600536812011294

data_2234163
_publ_section_title
;
 <i>N</i>-(3-Bromo-2-methylphenyl)-2-oxo-1,2-dihydropyridine-3-carboxamide
;
_journal_coeditor_code           FF2058
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1134
_journal_paper_doi               10.1107/S1600536812011294
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C13 H11 Br N2 O2'
_chemical_formula_moiety         'C13 H11 Br N2 O2'
_chemical_formula_sum            'C13 H11 Br N2 O2'
_chemical_formula_weight         307.15
_chemical_name_systematic
;
<i>N</i>-(3-Bromo-2-methylphenyl)-2-oxo-1,2-dihydropyridine-3-carboxamide
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                88.230(10)
_cell_angle_beta                 89.180(10)
_cell_angle_gamma                89.680(10)
_cell_formula_units_Z            2
_cell_length_a                   7.1640(10)
_cell_length_b                   7.7150(10)
_cell_length_c                   10.446(2)
_cell_measurement_reflns_used    2552
_cell_measurement_temperature    90.0(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     577.01(16)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2002)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90.0(2)
_diffrn_detector_area_resol_mean 18
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\w scans at fixed \c = 55\%'
_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  0.0324
_diffrn_reflns_av_sigmaI/netI    0.0465
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5027
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    3.556
_exptl_absorpt_correction_T_max  0.8708
_exptl_absorpt_correction_T_min  0.4151
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.768
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thick plate'
_exptl_crystal_F_000             308
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.944
_refine_diff_density_min         -0.613
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2637
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0313
_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^)+(0.0231P)^2^+0.5699P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0681
_refine_ls_wR_factor_ref         0.0720
_reflns_number_gt                2273
_reflns_number_total             2637
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ff2058.cif
_cod_data_source_block           I
_cod_database_code               2234163
_cod_database_fobs_code          2234163