Crystal structure of ethyl 6-bromo-2-[(E)-2-phenylethenyl]quinoline-4-carboxylate
Shrungesh Kumar, T. O.; Naveen, S.; Kumara, M. N.; Mahadevan, K. M.; Lokanath, N. K.; Acta Crystallographica Section E Crystallographic Communications 71 (2015) o121–; doi:10.1107/S2056989014028266

data_2019957
_publ_section_title
;
 Crystal structure of ethyl
 6-bromo-2-[(E)-2-phenylethenyl]quinoline-4-carboxylate
;
_journal_coeditor_code           SU5042
_journal_issue                   2
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              o121
_journal_paper_doi               10.1107/S2056989014028266
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C20 H16 Br N O2'
_chemical_formula_moiety         'C20 H16 Br N O2'
_chemical_formula_sum            'C20 H16 Br N O2'
_chemical_formula_weight         382.24
_chemical_name_systematic
;
Ethyl 6-bromo-2-[(<i>E</i>)-2-phenylethenyl]quinoline-4-carboxylate
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.0819(7)
_cell_length_b                   9.7470(5)
_cell_length_c                   24.0399(12)
_cell_measurement_reflns_used    2722
_cell_measurement_temperature    293
_cell_measurement_theta_max      64.46
_cell_measurement_theta_min      5.82
_cell_volume                     3299.6(3)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>, 2008)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 18.4
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker X8 Proteum'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'Helios multilayer optics'
_diffrn_radiation_source         'Bruker MicroStar microfocus rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0705
_diffrn_reflns_av_sigmaI/netI    0.0629
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            12970
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        64.46
_diffrn_reflns_theta_max         64.46
_diffrn_reflns_theta_min         5.82
_exptl_absorpt_coefficient_mu    3.489
_exptl_absorpt_correction_T_max  0.476
_exptl_absorpt_correction_T_min  0.421
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2013)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.782
_refine_diff_density_min         -0.923
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         2722
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0459
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0857P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1228
_refine_ls_wR_factor_ref         0.1341
_reflns_number_gt                2213
_reflns_number_total             2722
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su5042sup1.cif
_cod_data_source_block           I
_cod_database_code               2019957
_cod_database_fobs_code          2019957