A structural systematic study of three isomers of difluoro-<i>N</i>-(4-pyridyl)benzamide
McMahon, Joyce; Anderson, Frankie P.; Gallagher, John F.; Lough, Alan J.; Acta Crystallographica Section C 64 (2008) o493–o497; doi:10.1107/S0108270108022634

data_2016757
_publ_section_title
;
 A structural systematic study of three isomers of
 difluoro-<i>N</i>-(4-pyridyl)benzamide
;
_journal_coeditor_code           GD3225
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o493
_journal_page_last               o497
_journal_paper_doi               10.1107/S0108270108022634
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C12 H8 F2 N2 O'
_chemical_formula_moiety         'C12 H8 F2 N2 O'
_chemical_formula_structural     'C12 H8 F2 N2 O'
_chemical_formula_sum            'C12 H8 F2 N2 O'
_chemical_formula_weight         234.20
_chemical_melting_point          385
_chemical_name_systematic
;
2,3-difluoro-<i>N</i>-(4-pyridyl)benzamide
;
_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                 107.847(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.5700(6)
_cell_length_b                   5.1257(2)
_cell_length_c                   16.5178(8)
_cell_measurement_reflns_used    12328
_cell_measurement_temperature    150.0(10)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.55
_cell_volume                     1013.03(8)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD Server software (Nonius, 1997)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PREP8 (Ferguson, 1998)'
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'SHELXL97 (Sheldrick, 2008) and SORTX (McArdle, 1995)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150.0(10)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_method       '\f, \w scans with \k offsets'
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_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_sigmaI/netI    0.0396
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
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_diffrn_reflns_limit_l_min       -21
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_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.59
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_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
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_exptl_crystal_description       block
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_refine_diff_density_min         -0.180
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0413
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0452P)^2^+0.3718P] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_threshold_expression     I>2\s(I)
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_cod_original_sg_symbol_Hall     '-p 2yn'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2016757
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