1-{1-[2,8-Bis(trifluoromethyl)-4-quinolyl]-5-methyl-1<i>H</i>-1,2,3-triazol-4-yl}ethanone
Devarajegowda, H. C.; Jeyaseelan, S.; Sumangala, V.; Bojapoojary; Nayak, Suresh P.; Acta Crystallographica Section E 66 (2010) o2512–o2513; doi:10.1107/S1600536810034926

data_2227395
_publ_section_title
;
 1-{1-[2,8-Bis(trifluoromethyl)-4-quinolyl]-5-methyl-1<i>H</i>-1,2,3-triazol-4-yl}ethanone
;
_journal_coeditor_code           DS2049
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2512
_journal_page_last               o2513
_journal_paper_doi               10.1107/S1600536810034926
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C16 H10 F6 N4 O'
_chemical_formula_moiety         'C16 H10 F6 N4 O'
_chemical_formula_sum            'C16 H10 F6 N4 O'
_chemical_formula_weight         388.28
_chemical_melting_point          427
_chemical_name_systematic
;
1-{1-[2,8-Bis(trifluoromethyl)-4-quinolyl]-5-methyl-1<i>H</i>-1,2,3-triazol-
4-yl}ethanone
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 94.172(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.064(2)
_cell_length_b                   8.7275(13)
_cell_length_c                   27.468(4)
_cell_measurement_reflns_used    5923
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.49
_cell_volume                     3362.6(8)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\w and \f 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  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0245
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            23473
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.49
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.145
_exptl_absorpt_correction_T_max  0.9786
_exptl_absorpt_correction_T_min  0.9715
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.259
_refine_diff_density_min         -0.226
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         5923
_refine_ls_number_restraints     63
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0504
_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^)+(0.0690P)^2^+1.1626P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1314
_refine_ls_wR_factor_ref         0.1391
_reflns_number_gt                4754
_reflns_number_total             5923
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ds2049.cif
_cod_data_source_block           I
_cod_original_cell_volume        3362.6(9)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2227395
_cod_database_fobs_code          2227395