1-{5-Methyl-1-[8-(trifluoromethyl)quinolin-4-yl]-1<i>H</i>-1,2,3-triazol-4-yl}ethanone
A. Thiruvalluvar; M. Subramanyam; R. J. Butcher; M. Mahalinga; Acta Crystallographica Section E 63 (2007) o4813–o4814; doi:10.1107/S1600536807059193

data_2216587
_publ_section_title
1-{5-Methyl-1-[8-(trifluoromethyl)quinolin-4-yl]-1<i>H</i>-1,2,3-triazol-4-yl}ethanone
_journal_coeditor_code           IM2045
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4813
_journal_page_last               o4814
_journal_paper_doi               10.1107/S1600536807059193
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C15 H11 F3 N4 O'
_chemical_formula_moiety         'C15 H11 F3 N4 O'
_chemical_formula_structural     'C15 H11 F3 N4 O'
_chemical_formula_sum            'C15 H11 F3 N4 O'
_chemical_formula_weight         320.28
_chemical_melting_point          459.0(10)
_chemical_name_common            1,2,3-triazole
_chemical_name_systematic
;
1-{5-Methyl-1-[8-(trifluoromethyl)quinolin-4-yl]-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
_cell_angle_alpha                90
_cell_angle_beta                 106.273(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.7974(4)
_cell_length_b                   8.2946(2)
_cell_length_c                   14.6706(4)
_cell_measurement_reflns_used    5005
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      32.5350
_cell_measurement_theta_min      4.6321
_cell_volume                     1378.07(7)
_computing_cell_refinement       'CrysAlis CCD (Oxford Diffraction, 2007)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2007)'
_computing_data_reduction        'CrysAlis RED  (Oxford Diffraction, 2007)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_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  0.0265
_diffrn_reflns_av_sigmaI/netI    0.0499
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13863
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.60
_diffrn_reflns_theta_min         4.64
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.129
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96234
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2007)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.296
_refine_diff_density_min         -0.243
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         4615
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.963
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0427
_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^)+(0.0712P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1161
_refine_ls_wR_factor_ref         0.1261
_reflns_number_gt                2511
_reflns_number_total             4615
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            im2045.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2216587
_cod_database_fobs_code          2216587