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_2242237
_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_moiety         'C18 H13 Br N2 O2'
_chemical_formula_sum            'C18 H13 Br N2 O2'
_chemical_formula_weight         369.21
_chemical_name_systematic
;
<i>N</i>-(5-Acetyl-2-bromophenyl)quinoline-2-carboxamide
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
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_audit_creation_method
;
OLEX2 1.2-alpha
(compiled 2015.11.10 svn.r3248 for OlexSys, GUI svn.r5133)
;
_cell_angle_alpha                103.788(2)
_cell_angle_beta                 95.515(2)
_cell_angle_gamma                96.195(2)
_cell_formula_units_Z            2
_cell_length_a                   4.29848(12)
_cell_length_b                   11.6353(3)
_cell_length_c                   15.5888(4)
_cell_measurement_reflns_used    10806
_cell_measurement_temperature    123.1(4)
_cell_measurement_theta_max      73.8130
_cell_measurement_theta_min      3.9050
_cell_volume                     746.76(4)
_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)
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_computing_publication_material
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<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
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SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      123.1(4)
_diffrn_detector_area_resol_mean 4.1818
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.980
_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  0.0329
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12899
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.655
_diffrn_reflns_theta_min         2.942
_exptl_absorpt_coefficient_mu    3.851
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_exptl_absorpt_correction_T_min  0.540
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;
[CrysAlis PRO (Rigaku OD, 2015), based on expressions
derived by Clark & Reid (1995)]
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_description       plank
_exptl_crystal_F_000             372
_exptl_crystal_size_max          0.652
_exptl_crystal_size_mid          0.104
_exptl_crystal_size_min          0.061
_refine_diff_density_max         0.478
_refine_diff_density_min         -0.653
_refine_ls_extinction_coef       0.0018(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015b)
;
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_refine_ls_number_reflns         2966
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0245
_refine_ls_R_factor_gt           0.0238
_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^)+(0.0390P)^2^+0.3702P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0641
_refine_ls_wR_factor_ref         0.0648
_reflns_number_gt                2870
_reflns_number_total             2966
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           II
_cod_original_cell_volume        746.76(3)
_cod_database_code               2242237
_cod_database_fobs_code          2242237
_shelx_hkl_checksum              1694
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