2-{[3-Methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfanyl}-1<i>H</i>-benzimidazole monohydrate
Ren, Guo-Bin; Hong, Ming-Huang; Zhong, Jia-Liang; Yi, Dong-Xu; Xu, Le-Hui; Acta Crystallographica Section E 67 (2011) o270–; doi:10.1107/S1600536810053730

data_2228999
_publ_section_title
;
 2-{[3-Methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfanyl}-1<i>H</i>-benzimidazole
 monohydrate
;
_journal_coeditor_code           CV5015
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o270
_journal_paper_doi               10.1107/S1600536810053730
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C16 H14 F3 N3 O S, H2 O'
_chemical_formula_moiety         'C16 H14 F3 N3 O S, H2 O'
_chemical_formula_sum            'C16 H16 F3 N3 O2 S'
_chemical_formula_weight         371.39
_chemical_name_systematic
;
2-{[3-Methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfanyl}-
1<i>H</i>-benzimidazole monohydrate
;
_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           SHELXL-97
_cell_angle_alpha                88.27
_cell_angle_beta                 87.79
_cell_angle_gamma                89.13
_cell_formula_units_Z            4
_cell_length_a                   7.35260(10)
_cell_length_b                   7.47020(10)
_cell_length_c                   30.6500(3)
_cell_measurement_reflns_used    9679
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      67.12
_cell_measurement_theta_min      5.79
_cell_volume                     1681.28(4)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'SMART (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.907
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0173
_diffrn_reflns_av_sigmaI/netI    0.0235
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            12461
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         67.39
_diffrn_reflns_theta_min         4.33
_exptl_absorpt_coefficient_mu    2.151
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.413
_refine_diff_density_min         -0.316
_refine_ls_extinction_coef       0.0062(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         5446
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0406
_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^)+(0.0671P)^2^+0.6061P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1159
_refine_ls_wR_factor_ref         0.1166
_reflns_number_gt                5282
_reflns_number_total             5446
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            cv5015.cif
_cod_data_source_block           I
_cod_original_cell_volume        1681.27(4)
_cod_database_code               2228999
_cod_database_fobs_code          2228999