2-Methylsulfanyl-1-(morpholin-4-ylmethyl)-1<i>H</i>-benzimidazole
Abou, Akoun; Bany, Guy E.; Kakou-Yao, Rita; Touré Seikou; Ebby, N'Dédé; Acta Crystallographica Section E 63 (2007) o4218–o4218; doi:10.1107/S1600536807047344

data_2216145
_publ_section_title
;
 2-Methylsulfanyl-1-(morpholin-4-ylmethyl)-1<i>H</i>-benzimidazole
;
_journal_coeditor_code           TK2195
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4218
_journal_page_last               o4218
_journal_paper_doi               10.1107/S1600536807047344
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C13 H17 N3 O1 S1'
_chemical_formula_moiety         'C13 H17 N3 O1 S1'
_chemical_formula_sum            'C13 H17 N3 O S'
_chemical_formula_weight         263.36
_chemical_melting_point          352
_chemical_name_systematic
;
2-Methylsulfanyl-1-(morpholin-4-ylmethyl)-1H-benzimidazole
;
_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
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                75.4750(10)
_cell_angle_beta                 84.8080(10)
_cell_angle_gamma                76.251(2)
_cell_formula_units_Z            2
_cell_length_a                   6.2461(2)
_cell_length_b                   9.7949(2)
_cell_length_c                   11.6966(5)
_cell_measurement_reflns_used    3812
_cell_measurement_temperature    294
_cell_measurement_theta_max      30
_cell_measurement_theta_min      4
_cell_volume                     672.51(4)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      294
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       \f
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12818
_diffrn_reflns_theta_full        29.4
_diffrn_reflns_theta_max         30.0
_diffrn_reflns_theta_min         1.8
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.233
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_description       prism
_exptl_crystal_F_000             280
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.23
_refine_diff_density_min         -0.25
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.917
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         3817
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.052
_refine_ls_R_factor_gt           0.043
_refine_ls_shift/su_max          <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, [Watkin, D. (1994).
Acta Cryst. A50, 411--437. Prince, E. (1982). Mathematical Techniques in
Crystallography and Materials Science. New York: Springer-Verlag.]
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are: 488. 738. 431. 172. 33.5
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.096
_refine_ls_wR_factor_gt          0.086
_refine_ls_wR_factor_ref         0.096
_reflns_number_gt                3284
_reflns_number_total             3812
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2195.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C13 H17 N3 O1 S1'
_cod_database_code               2216145
_cod_database_fobs_code          2216145