(<i>E</i>)-4-[2-(2-Phenylindolizin-3-yl)-1-(1,2,4-triazol-1-yl)vinyl]benzonitrile
Tang, Li-Juan; Liu, Wei-Wei; Qian, Bao-Hua; Wang, Ling; Wang, Da-Qi; Acta Crystallographica Section E 63 (2007) o3608–o3608; doi:10.1107/S1600536807035672

data_2214624
_publ_section_title
(<i>E</i>)-4-[2-(2-Phenylindolizin-3-yl)-1-(1,2,4-triazol-1-yl)vinyl]benzonitrile
_journal_coeditor_code           DN2219
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3608
_journal_page_last               o3608
_journal_paper_doi               10.1107/S1600536807035672
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C25 H17 N5'
_chemical_formula_moiety         'C25 H17 N5'
_chemical_formula_sum            'C25 H17 N5'
_chemical_formula_weight         387.44
_chemical_name_systematic
;
(E)-4-[2-(2-Phenylindolizin-3-yl)-1-(1,2,4-triazol-1-yl)vinyl]benzonitrile
;
_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           SHELXL97
_cell_angle_alpha                83.381(5)
_cell_angle_beta                 74.695(6)
_cell_angle_gamma                76.924(6)
_cell_formula_units_Z            2
_cell_length_a                   9.947(5)
_cell_length_b                   9.996(5)
_cell_length_c                   10.833(5)
_cell_measurement_reflns_used    1975
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.07
_cell_measurement_theta_min      2.537
_cell_volume                     1010.2(9)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_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  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0567
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5230
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  0.9716
_exptl_absorpt_correction_T_min  0.9559
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.37
_refine_diff_density_max         0.186
_refine_diff_density_min         -0.190
_refine_ls_extinction_coef       0.036(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         3492
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0435
_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^)+(0.0476P)^2^+0.1782P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1035
_refine_ls_wR_factor_ref         0.1217
_reflns_number_gt                2413
_reflns_number_total             3492
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2219.cif
_cod_data_source_block           I
_cod_database_code               2214624
_cod_database_fobs_code          2214624