3-[(<i>E</i>)-4-(2-Nitrophenyl)vinyl]-1-(trifluoromethyl)-1,2,4-triazolo[4,3-<i>a</i>]quinoxaline
A. Thiruvalluvar; M. Subramanyam; R. J. Butcher; S. Wagle; A. V. Adhikari; Acta Crystallographica Section E 63 (2007) o4867–o4868; doi:10.1107/S1600536807060783

data_2216376
_publ_section_title
3-[(<i>E</i>)-4-(2-Nitrophenyl)vinyl]-1-(trifluoromethyl)-1,2,4-triazolo[4,3-<i>a</i>]quinoxaline
_journal_coeditor_code           CS2062
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4867
_journal_page_last               o4868
_journal_paper_doi               10.1107/S1600536807060783
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C18 H10 F3 N5 O2'
_chemical_formula_moiety         'C18 H10 F3 N5 O2'
_chemical_formula_structural     'C18 H10 F3 N5 O2'
_chemical_formula_sum            'C18 H10 F3 N5 O2'
_chemical_formula_weight         385.31
_chemical_melting_point          472.0(10)
_chemical_name_common            1,2,4-triazole
_chemical_name_systematic
;
3-[(E)-4-(2-Nitrophenyl)vinyl]-1-(trifluoromethyl)-
1,2,4-triazolo[4,3-a]quinoxaline
;
_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                 92.633(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.0065(2)
_cell_length_b                   16.9010(4)
_cell_length_c                   12.0204(3)
_cell_measurement_reflns_used    6025
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      32.4951
_cell_measurement_theta_min      4.7889
_cell_volume                     1624.86(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 0.985
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_diffrn_measurement_method       '\f and \w'
_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  0.0230
_diffrn_reflns_av_sigmaI/netI    0.0469
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15678
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.56
_diffrn_reflns_theta_min         4.80
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.131
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89911
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2007)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.280
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         5345
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0429
_refine_ls_shift/su_max          0.0009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0729P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1145
_refine_ls_wR_factor_ref         0.1249
_reflns_number_gt                3157
_reflns_number_total             5345
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cs2062.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2216376
_cod_database_fobs_code          2216376