2-[(1<i>H</i>-Imidazol-1-yl)methyl]-1-[4-(trifluoromethyl)phenyl]-1<i>H</i>-indole
Wang, Rui; Shi, Hong-fan; Du, Lin; Zhao, Jing-feng; Liu, Jian-ping; Acta Crystallographica Section E 68 (2012) o1081–; doi:10.1107/S1600536812010471

data_2234297
_publ_section_title
;
 2-[(1<i>H</i>-Imidazol-1-yl)methyl]-1-[4-(trifluoromethyl)phenyl]-1<i>H</i>-indole
;
_journal_coeditor_code           JJ2125
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1081
_journal_paper_doi               10.1107/S1600536812010471
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C19 H14 F3 N3'
_chemical_formula_moiety         'C19 H14 F3 N3'
_chemical_formula_sum            'C19 H14 F3 N3'
_chemical_formula_weight         341.33
_chemical_name_common
2-((1H-imidazol-1-yl)methyl)-1-(4-(trifluoromethyl)phenyl)-1H-indole
_chemical_name_systematic
;
2-[(1<i>H</i>-Imidazol-1-yl)methyl]-1-[4-(trifluoromethyl)phenyl]-1<i>H</i>-
indole
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.3732(17)
_cell_length_b                   7.9960(13)
_cell_length_c                   37.665(6)
_cell_measurement_reflns_used    5075
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.07
_cell_measurement_theta_min      2.24
_cell_volume                     3124.1(9)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'APEX2 (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 0.71
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_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  0.0927
_diffrn_reflns_av_sigmaI/netI    0.0613
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            30000
_diffrn_reflns_theta_full        30.19
_diffrn_reflns_theta_max         30.19
_diffrn_reflns_theta_min         1.08
_exptl_absorpt_coefficient_mu    0.113
_exptl_absorpt_correction_T_max  0.9944
_exptl_absorpt_correction_T_min  0.9426
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       laminiplantation
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.380
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         4505
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.1174
_refine_ls_R_factor_gt           0.0791
_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^)+(0.0877P)^2^+8.8995P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1863
_refine_ls_wR_factor_ref         0.2142
_reflns_number_gt                3217
_reflns_number_total             4505
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            jj2125.cif
_cod_data_source_block           I
_cod_original_cell_volume        3124.0(9)
_cod_database_code               2234297
_cod_database_fobs_code          2234297