6-Chloro-2-cyclopropyl-4-(trifluoromethyl)quinoline
Devarajegowda, H. C.; Arunkashi, H. K.; Vepuri, Suresh Babu; Chidananda, N.; Prasad, V. D. Jagadeesh; Acta Crystallographica Section E 67 (2011) o564–; doi:10.1107/S1600536811003746

data_2229543
_publ_section_title
;
 6-Chloro-2-cyclopropyl-4-(trifluoromethyl)quinoline
;
_journal_coeditor_code           WN2420
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o564
_journal_paper_doi               10.1107/S1600536811003746
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C13 H9 Cl F3 N'
_chemical_formula_moiety         'C13 H9 Cl F3 N'
_chemical_formula_sum            'C13 H9 Cl F3 N'
_chemical_formula_weight         271.66
_chemical_melting_point          335
_chemical_name_systematic
;
6-Chloro-2-cyclopropyl-4-(trifluoromethyl)quinoline
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.503(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.8482(19)
_cell_length_b                   5.0534(8)
_cell_length_c                   18.048(3)
_cell_measurement_reflns_used    2105
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.37
_cell_volume                     1204.5(3)
_computing_cell_refinement
;
<i>CrysAlis PRO CCD</i> (Oxford Diffraction, 2010)
;
_computing_data_collection
;
<i>CrysAlis PRO CCD</i> (Oxford Diffraction, 2010)
;
_computing_data_reduction
;
<i>CrysAlis PRO RED</i> (Oxford Diffraction, 2010)
;
_computing_molecular_graphics
;
<i>ORTEP-3</i> (Farrugia, 1997) and <i>CAMERON</i> (Watkin <i>et
al.</i>, 1993)
;
_computing_publication_material  '<i>WinGX</i> (Farrugia, 1999)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0839
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur
;
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0923
_diffrn_reflns_av_sigmaI/netI    0.0975
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11631
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.37
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.334
_exptl_absorpt_correction_T_max  0.961
_exptl_absorpt_correction_T_min  0.942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'(<i>CrysAlis PRO RED</i>; Oxford Diffraction, 2010)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.134
_refine_diff_density_min         -0.168
_refine_ls_extinction_coef       0.0045(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     '<i>SHELXL97</i> (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   0.779
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2105
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.779
_refine_ls_R_factor_all          0.1272
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0334P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0685
_refine_ls_wR_factor_ref         0.0814
_reflns_number_gt                946
_reflns_number_total             2105
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn2420.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2229543
_cod_database_fobs_code          2229543