(Pyridin-2-yl)methyl 6-bromo-2-oxo-1-[(pyridin-2-yl)methyl]-1,2-dihydroquinoline-4-carboxylate
Filali Baba, Yassir; Kandri Rodi, Youssef; Mague, Joel T.; Ouzidan, Younes; Ouazzani Chahdi, Fouad; Essassi, El Mokhtar; IUCrData 3 (2018) x180288–; doi:10.1107/S2414314618002882

data_1548985
_publ_section_title
;
 (Pyridin-2-yl)methyl
 6-bromo-2-oxo-1-[(pyridin-2-yl)methyl]-1,2-dihydroquinoline-4-carboxylate
;
_journal_coeditor_code           SJ4158
_journal_issue                   2
_journal_name_full               IUCrData
_journal_page_first              x180288
_journal_paper_doi               10.1107/S2414314618002882
_journal_volume                  3
_journal_year                    2018
_chemical_formula_iupac          'C22 H16 Br N3 O3'
_chemical_formula_moiety         'C22 H16 Br N3 O3'
_chemical_formula_sum            'C22 H16 Br N3 O3'
_chemical_formula_weight         450.29
_chemical_name_systematic
'(Pyridin-2-yl)methyl 6-bromo-2-oxo-1-[(pyridin-2-yl)methyl]-1,2-dihydroquinoline-4-carboxylate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 111.5780(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   34.0146(11)
_cell_length_b                   4.9522(2)
_cell_length_c                   23.4539(7)
_cell_measurement_reflns_used    8863
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      72.2797
_cell_measurement_theta_min      2.7834
_cell_volume                     3673.9(2)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2016)
;
_computing_data_collection
;
<i>APEX3</i> (Bruker, 2016)
;
_computing_data_reduction
;
<i>SAINT</i>  (Bruker, 2016)
;
_computing_molecular_graphics
;
<i>DIAMOND</i> (Brandenburg & Putz, 2012)
;
_computing_publication_material
;
<i>SHELXTL</i> (Sheldrick, 2008)
;
_computing_structure_refinement
;
<i>SHELXL2014</i> (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 100 CMOS'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            13490
_diffrn_reflns_theta_full        68.000
_diffrn_reflns_theta_max         72.289
_diffrn_reflns_theta_min         3.989
_exptl_absorpt_coefficient_mu    3.314
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2016)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.172
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.026
_refine_diff_density_max         0.763
_refine_diff_density_min         -0.539
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3543
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0366
_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^)+(0.0406P)^2^+7.2922P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0868
_refine_ls_wR_factor_ref         0.0922
_reflns_number_gt                2949
_reflns_number_total             3543
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sj4158sup1.cif
_cod_data_source_block           I
_cod_database_code               1548985
_cod_database_fobs_code          1548985
_shelx_estimated_absorpt_t_min   0.599
_shelx_estimated_absorpt_t_max   0.919
_shelx_hkl_checksum              63996
_shelx_res_checksum              87412