<i>N</i>-(4-Bromophenacyl)-4,6-dimethyl-2-oxo-1,2-dihydropyridine-2-carbonitrile
Dmitry V. Albov; Eugenia I. Turubanova; Victor B. Rybakov; Eugene V. Babaev; Leonid A. Aslanov; Acta Crystallographica Section E 60 (2004) o1222–o1223; doi:10.1107/S1600536804014175

data_2203930
_publ_section_title
<i>N</i>-(4-Bromophenacyl)-4,6-dimethyl-2-oxo-1,2-dihydropyridine-2-carbonitrile
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1222
_journal_page_last               o1223
_journal_paper_doi               10.1107/S1600536804014175
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C16 H13 Br1 N2 O2'
_chemical_formula_moiety         'C16 H13 Br1 N2 O2'
_chemical_formula_structural     'C16 H13 N2 O2 BR1'
_chemical_formula_sum            'C16 H13 Br N2 O2'
_chemical_formula_weight         345.19
_chemical_melting_point          498
_chemical_name_common            'N-(4-bromophenacyl) piridone'
_chemical_name_systematic
;
N-(4-Bromophenacyl)-4,6-dimethyl-2-oxo-1,2-dihydropyridine-2-carbonitrile
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.340(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.5667(16)
_cell_length_b                   7.3784(12)
_cell_length_c                   20.850(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      35
_cell_measurement_theta_min      33
_cell_volume                     1465.4(4)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1998)'
_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       'non-profiled \w/2\q '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0222
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3007
_diffrn_reflns_theta_full        74.91
_diffrn_reflns_theta_max         74.91
_diffrn_reflns_theta_min         4.26
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  60
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    3.876
_exptl_absorpt_correction_T_max  0.5940
_exptl_absorpt_correction_T_min  0.5940
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.388
_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     192
_refine_ls_number_reflns         3007
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0390
_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^)+(0.0542P)^2^+0.9586P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1013
_refine_ls_wR_factor_ref         0.1069
_reflns_number_gt                2444
_reflns_number_total             3007
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na6345.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C16 H13 Br1 N2 O2'
_cod_database_code               2203930
_cod_database_fobs_code          2203930