Crystal structures of three <i>N</i>-(3-acetylphenyl)quinoline-2-carboxamides
Peña-Solórzano, Diana; König, Burkhard; Sierra, Cesar A.; Ochoa-Puentes, Cristian; Acta Crystallographica Section E 73 (2017) 804–808; doi:10.1107/S2056989017006272

data_2242236
_publ_section_title
;
 Crystal structures of three
 <i>N</i>-(3-acetylphenyl)quinoline-2-carboxamides
;
_journal_coeditor_code           LH5839
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              804
_journal_page_last               808
_journal_paper_doi               10.1107/S2056989017006272
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C19 H16 N2 O2'
_chemical_formula_moiety         'C19 H16 N2 O2'
_chemical_formula_sum            'C19 H16 N2 O2'
_chemical_formula_weight         304.34
_chemical_name_systematic
;
<i>N</i>-(5-Acetyl-2-methylphenyl)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
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;
OLEX2 1.2-alpha
(compiled 2015.10.28 svn.r3245 for OlexSys, GUI svn.r5128)
;
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_cell_length_b                   14.7986(7)
_cell_length_c                   22.3732(12)
_cell_measurement_reflns_used    3477
_cell_measurement_temperature    123.01(11)
_cell_measurement_theta_max      74.1950
_cell_measurement_theta_min      5.9930
_cell_volume                     1514.92(13)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_molecular_graphics
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<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
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<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
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_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      123.01(11)
_diffrn_detector_area_resol_mean 4.1818
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent TitanS2 GV1000'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0204
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            6056
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         74.409
_diffrn_reflns_theta_min         3.582
_exptl_absorpt_coefficient_mu    0.706
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_correction_T_min  0.869
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_exptl_absorpt_process_details
;
[CrysAlis PRO (Rigaku OD, 2015), based on expressions
derived by Clark & Reid (1995)]
;
_exptl_crystal_colour            'dark gray'
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_exptl_crystal_description       block
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_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.073
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_refine_diff_density_min         -0.213
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         2935
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0382
_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^)+(0.0608P)^2^+0.2546P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1006
_refine_ls_wR_factor_ref         0.1056
_reflns_number_gt                2562
_reflns_number_total             2935
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           I
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_cod_database_code               2242236
_cod_database_fobs_code          2242236
_shelx_hkl_checksum              65471
_shelx_res_checksum              36309