<i>N</i>-(8-Quinolyl)pyridine-2-carboxamide
Zhang, Junyong; Liu, Qin; Xu, Yan; Zhang, Yong; You, Xiaozeng; Guo, Zijian; Acta Crystallographica Section C 57 (2001) 109–110; doi:10.1107/S0108270100015158

data_2011727
_publ_section_title
;
 <i>N</i>-(8-Quinolyl)pyridine-2-carboxamide
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              109
_journal_page_last               110
_journal_paper_doi               10.1107/S0108270100015158
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C15 H11 N3 O'
_chemical_formula_sum            'C15 H11 N3 O'
_chemical_formula_weight         249.27
_chemical_name_systematic
;
N-(8-quinolyl)-2-pyridinecarboxamide
;
_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'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.64(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.677(2)
_cell_length_b                   7.915(3)
_cell_length_c                   20.408(5)
_cell_measurement_reflns_used    41
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.12
_cell_measurement_theta_min      5.15
_cell_volume                     1222.6(6)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        'SHELXTL(Sheldrick, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .998
_diffrn_measured_fraction_theta_max .998
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       2\q/\w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .026
_diffrn_reflns_av_sigmaI/netI    .0456
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            3082
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.02
_diffrn_standards_decay_%        7.12
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .089
_exptl_absorpt_correction_T_max  .965
_exptl_absorpt_correction_T_min  .956
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Thick plate'
_exptl_crystal_F_000             520
_exptl_crystal_size_max          .50
_exptl_crystal_size_mid          .50
_exptl_crystal_size_min          .40
_refine_diff_density_max         .165
_refine_diff_density_min         -.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2149
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          .080
_refine_ls_R_factor_gt           .046
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0531P)^2^+0.0469P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .122
_reflns_number_gt                1406
_reflns_number_total             2149
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na1484.cif
_cod_data_source_block           I
_cod_original_cell_volume        1222.5(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2011727
_cod_database_fobs_code          2011727