Ethyl 1-(2,4-dichlorobenzyl)-4-oxo-7-trifluoromethyl-1,4-dihydroquinoline-3-carboxylate
Fun, Hoong-Kun; Ooi, Chin Wei; Garudachari, B.; Isloor, Arun M.; Hegde, Gurumurthy; Acta Crystallographica Section E 68 (2012) o435–o436; doi:10.1107/S1600536812001249

data_2233553
_publ_section_title
;
 Ethyl
 1-(2,4-dichlorobenzyl)-4-oxo-7-trifluoromethyl-1,4-dihydroquinoline-3-carboxylate
;
_journal_coeditor_code           LH5400
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o435
_journal_page_last               o436
_journal_paper_doi               10.1107/S1600536812001249
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C20 H14 Cl2 F3 N O3'
_chemical_formula_moiety         'C20 H14 Cl2 F3 N O3'
_chemical_formula_sum            'C20 H14 Cl2 F3 N O3'
_chemical_formula_weight         444.22
_chemical_name_systematic
;
Ethyl 1-(2,4-dichlorobenzyl)-4-oxo-7-trifluoromethyl-1,4-dihydroquinoline-3-
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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                77.299(6)
_cell_angle_beta                 76.198(5)
_cell_angle_gamma                67.488(4)
_cell_formula_units_Z            2
_cell_length_a                   8.090(2)
_cell_length_b                   9.547(3)
_cell_length_c                   14.047(4)
_cell_measurement_reflns_used    3077
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.23
_cell_measurement_theta_min      2.33
_cell_volume                     963.3(5)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX DUO CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13916
_diffrn_reflns_theta_full        29.05
_diffrn_reflns_theta_max         29.05
_diffrn_reflns_theta_min         1.51
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.387
_exptl_absorpt_correction_T_max  0.9723
_exptl_absorpt_correction_T_min  0.8517
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             452
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.354
_refine_diff_density_min         -0.337
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     288
_refine_ls_number_reflns         5071
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1083
_refine_ls_R_factor_gt           0.0562
_refine_ls_shift/su_max_lt       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^)+(0.0711P)^2^+0.3522P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1457
_refine_ls_wR_factor_ref         0.1794
_reflns_number_gt                2759
_reflns_number_total             5071
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5400.cif
_cod_data_source_block           I
_cod_database_code               2233553
_cod_database_fobs_code          2233553