Crystal structure of benzo[<i>h</i>]quinoline-3-carboxamide
Grathwol, Christoph W.; Chrysochos, Nicolas; Elvers, Benedict J.; Link, Andreas; Schulzke, Carola; Acta Crystallographica Section E 75 (2019) 1828–1832; doi:10.1107/S2056989019014440

data_2243185
_publ_section_title
;
 Crystal structure of benzo[<i>h</i>]quinoline-3-carboxamide
;
_journal_coeditor_code           SJ5580
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1828
_journal_page_last               1832
_journal_paper_doi               10.1107/S2056989019014440
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'C14 H10 N2 O'
_chemical_formula_moiety         'C14 H10 N2 O'
_chemical_formula_sum            'C14 H10 N2 O'
_chemical_formula_weight         222.24
_chemical_name_systematic
;
Benzo[<i>h</i>]quinoline-3-carboxamide
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 100.53(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.634(3)
_cell_length_b                   4.9426(10)
_cell_length_c                   16.778(3)
_cell_measurement_reflns_used    11960
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      59.0
_cell_measurement_theta_min      6.4
_cell_volume                     1030.1(4)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2010).
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2010).
;
_computing_data_reduction
;
X-AREA (Stoe & Cie, 2010).
;
_computing_molecular_graphics
;
XP in SHELXTL (Sheldrick, 2008) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
CIFTAB (Sheldrick, 2015b) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2018 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      170(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Stoe IPDS2T'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0871
_diffrn_reflns_av_unetI/netI     0.0648
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10053
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         3.205
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  0.9973
_exptl_absorpt_correction_T_min  0.7271
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'face indexed'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_description       needle
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.374
_exptl_crystal_size_mid          0.069
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.227
_refine_diff_density_min         -0.272
_refine_ls_extinction_coef       0.019(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2018 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2551
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.1197
_refine_ls_R_factor_gt           0.0548
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0860P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1313
_refine_ls_wR_factor_ref         0.1666
_reflns_number_gt                1320
_reflns_number_total             2551
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sj5580sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1030.0(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2243185
_cod_database_fobs_code          2243185
_shelx_estimated_absorpt_t_min   0.966
_shelx_estimated_absorpt_t_max   0.996
_shelx_hkl_checksum              280
_shelx_res_checksum              94943