5-Chloro-2-methylsulfanyl-6-(naphthalen-1-yloxy)-1<i>H</i>-benzimidazole methanol monosolvate
Flores-Ramos, Miguel; Castillo, Rafael; Hernández-Campos, Alicia; Flores-Alamo, Marcos; Acta Crystallographica Section E 70 (2014) o77–; doi:10.1107/S1600536813033709

data_2239140
_publ_section_title
;
 5-Chloro-2-methylsulfanyl-6-(naphthalen-1-yloxy)-1<i>H</i>-benzimidazole
 methanol monosolvate
;
_journal_coeditor_code           BT6948
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o77
_journal_paper_doi               10.1107/S1600536813033709
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C18 H13 Cl N2 O S, C H4 O'
_chemical_formula_moiety         'C18 H13 Cl N2 O S, C H4 O'
_chemical_formula_sum            'C19 H17 Cl N2 O2 S'
_chemical_formula_weight         372.85
_chemical_name_systematic
;
5-Chloro-2-methylsulfanyl-6-(naphthalen-1-yloxy)-1<i>H</i>-benzimidazole
methanol monosolvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                73.978(7)
_cell_angle_beta                 75.315(7)
_cell_angle_gamma                75.136(7)
_cell_formula_units_Z            2
_cell_length_a                   7.4094(6)
_cell_length_b                   9.1941(8)
_cell_length_c                   14.4253(11)
_cell_measurement_reflns_used    1801
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.2986
_cell_measurement_theta_min      3.6803
_cell_volume                     895.08(13)
_computing_cell_refinement
;
<i>CrysAlis PRO</i> (Agilent, 2012)
;
_computing_data_collection
;
<i>CrysAlis PRO</i> (Agilent, 2012)
;
_computing_data_reduction
;
<i>CrysAlis RED</i> (Agilent, 2012)
;
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2006)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 10.4685
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.836
_diffrn_measurement_device_type  'Agilent Xcalibur (Atlas, Gemini)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6945
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.364
_diffrn_reflns_theta_min         3.688
_exptl_absorpt_coefficient_mu    0.345
_exptl_absorpt_correction_T_max  0.945
_exptl_absorpt_correction_T_min  0.785
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(<i>CrysAlis PRO</i>; Agilent, 2012)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_description       needle
_exptl_crystal_F_000             388
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.564
_exptl_crystal_size_min          0.165
_refine_diff_density_max         0.216
_refine_diff_density_min         -0.274
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         4118
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0871
_refine_ls_R_factor_gt           0.049
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0371P)^2^+0.2903P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0943
_refine_ls_wR_factor_ref         0.1115
_reflns_number_gt                2706
_reflns_number_total             4118
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6948sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        895.09(14)
_cod_database_code               2239140
_cod_database_fobs_code          2239140