Crystal structure of <i>N</i>-(2-benzoyl-5-ethynylphenyl)quinoline-2-carboxamide
Peña-Solórzano, Diana; König, Burkhard; Sierra, Cesar A.; Ochoa-Puentes, Cristian; Acta Crystallographica Section E 73 (2017) 602–605; doi:10.1107/S2056989017004601

data_2242165
_publ_section_title
;
 Crystal structure of
 <i>N</i>-(2-benzoyl-5-ethynylphenyl)quinoline-2-carboxamide
;
_journal_coeditor_code           LH5838
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              602
_journal_page_last               605
_journal_paper_doi               10.1107/S2056989017004601
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C25 H16 N2 O2'
_chemical_formula_moiety         'C25 H16 N2 O2'
_chemical_formula_sum            'C25 H16 N2 O2'
_chemical_formula_weight         376.40
_chemical_name_systematic
;
<i>N</i>-(2-Benzoyl-5-ethynylphenyl)quinoline-2-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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2015.10.28 svn.r3245 for OlexSys, GUI svn.r5128)
;
_cell_angle_alpha                90
_cell_angle_beta                 107.6002(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.2686(3)
_cell_length_b                   7.58016(11)
_cell_length_c                   12.6109(2)
_cell_measurement_reflns_used    8847
_cell_measurement_temperature    123.01(10)
_cell_measurement_theta_max      70.4650
_cell_measurement_theta_min      4.5650
_cell_volume                     1846.83(5)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku Oxford Diffraction, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku Oxford Diffraction, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku Oxford Diffraction, 2015)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      123.01(10)
_diffrn_detector_area_resol_mean 5.1773
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Rigaku Oxfor Diffraction SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0203
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14681
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         70.565
_diffrn_reflns_theta_min         4.577
_exptl_absorpt_coefficient_mu    0.696
_exptl_absorpt_correction_T_max  0.964
_exptl_absorpt_correction_T_min  0.923
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku Oxford Diffraction, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_description       block
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.197
_exptl_crystal_size_mid          0.118
_exptl_crystal_size_min          0.081
_refine_diff_density_max         0.208
_refine_diff_density_min         -0.246
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3484
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0341
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0466P)^2^+0.6041P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0890
_refine_ls_wR_factor_ref         0.0919
_reflns_number_gt                3170
_reflns_number_total             3484
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lh5838sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1846.84(5)
_cod_database_code               2242165
_cod_database_fobs_code          2242165
_shelx_hkl_checksum              75175
_shelx_res_checksum              89396