2-(2-Amino-5-bromobenzoyl)pyridine
Cox, P. J.; Anisuzzaman, A. T. Md.; Pryce-Jones, R. H.; Shankland, N.; Skellern, G. G.; Acta Crystallographica Section C 52 (1996) 929–931; doi:10.1107/S0108270195014776

data_2004700
_publ_section_title
;
 2-(2-Amino-5-bromobenzoyl)pyridine
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              929
_journal_page_last               931
_journal_paper_doi               10.1107/S0108270195014776
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C12 H9 Br N2 O'
_chemical_formula_moiety         BrC~6~H~3~NH~2~COC~5~H~4~N
_chemical_formula_sum            'C12 H9 Br N2 O'
_chemical_formula_weight         277.12
_chemical_name_systematic        2-(2-amino-5-bromobenzoyl)pyridine
_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'
_cell_angle_alpha                90
_cell_angle_beta                 93.09(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.888(3)
_cell_length_b                   9.984(4)
_cell_length_c                   27.537(8)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.06
_cell_measurement_theta_min      2.17
_cell_volume                     1067.4(10)
_computing_molecular_graphics    'ZORTEP (Zsolnai, 1994)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measurement_device
;
Delft Instruments FAST diffractometer with an Oxford Cryosystems
low-temperature device (Cosier & Glazer, 1986)
;
_diffrn_measurement_method       'Measurement method: area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1011
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4346
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    3.828
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_type   'XABS2 (Parkin, Moezzi & Hope, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_density_method    none
_exptl_crystal_description       needle
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         '1.23 e \%A^-3^ (at the Br site)'
_refine_diff_density_min         -0.65
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.010
_refine_ls_goodness_of_fit_obs   1.166
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         1528
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_restrained_S_obs      1.166
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_obs          0.0427
_refine_ls_shift/esd_max         0.028
_refine_ls_shift/esd_mean        0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0218P)^2^]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.0915
_refine_ls_wR_factor_obs         0.0895
_reflns_number_observed          1141
_reflns_number_total             1528
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            bm1039.cif
_cod_data_source_block           bm1039
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2004700