Crystal structure of ethyl 2-(3,5-difluorophenyl)quinoline-4-carboxylate
Sunitha, V. M.; Naveen, S.; Manjunath, H. R.; Benaka Prasad, S. B.; Manivannan, V.; Lokanath, N. K.; Acta Crystallographica Section E 71 (2015) o341–o342; doi:10.1107/S2056989015007677

data_2240732
_publ_section_title
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 Crystal structure of ethyl 2-(3,5-difluorophenyl)quinoline-4-carboxylate
;
_journal_coeditor_code           SU5120
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o341
_journal_page_last               o342
_journal_paper_doi               10.1107/S2056989015007677
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C18 H13 F2 N O2'
_chemical_formula_moiety         'C18 H13 F2 N O2'
_chemical_formula_sum            'C18 H13 F2 N O2'
_chemical_formula_weight         313.29
_chemical_name_systematic
;
Ethyl 2-(3,5-difluorophenyl)quinoline-4-carboxylate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                101.193(2)
_cell_angle_beta                 108.616(2)
_cell_angle_gamma                98.741(2)
_cell_formula_units_Z            2
_cell_length_a                   8.2674(3)
_cell_length_b                   10.0529(4)
_cell_length_c                   10.0562(4)
_cell_measurement_reflns_used    2482
_cell_measurement_temperature    296
_cell_measurement_theta_max      64.42
_cell_measurement_theta_min      6.06
_cell_volume                     756.14(5)
_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      296
_diffrn_detector_area_resol_mean 10.7
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_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  0.0382
_diffrn_reflns_av_sigmaI/netI    0.0386
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9032
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        64.42
_diffrn_reflns_theta_max         64.42
_diffrn_reflns_theta_min         6.06
_exptl_absorpt_coefficient_mu    0.900
_exptl_absorpt_correction_T_max  0.799
_exptl_absorpt_correction_T_min  0.763
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2013)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       rectangle
_exptl_crystal_F_000             324
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.164
_refine_diff_density_min         -0.224
_refine_ls_extinction_coef       0.011(3)
_refine_ls_extinction_expression
'FC^*^ = KFC[1+0.001XFC^2^\L^3^/SIN(2\Q)]^-1/4^'
_refine_ls_extinction_method
;
SHELXL97 (Sheldrick, 2008)
;
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         2482
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0441
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0696P)^2^+0.0990P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1245
_refine_ls_wR_factor_ref         0.1306
_reflns_number_gt                2147
_reflns_number_total             2482
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su5120sup1.cif
_cod_data_source_block           I
_cod_database_code               2240732
_cod_database_fobs_code          2240732