Crystal structure of 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-(thiazol-4-yl)-1<i>H</i>-benzimidazole
Gueddar, Hicham; Bouhfid, Rachid; Essassi, El Mokhtar; Saadi, Mohamed; El Ammari, Lahcen; Acta Crystallographica Section E 71 (2015) o951–o952; doi:10.1107/S205698901502085X

data_2241328
_publ_section_title
;
 Crystal structure of
 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-(thiazol-4-yl)-1<i>H</i>-benzimidazole
;
_journal_coeditor_code           TK5404
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o951
_journal_page_last               o952
_journal_paper_doi               10.1107/S205698901502085X
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C16 H17 N3 O2 S'
_chemical_formula_moiety         'C16 H17 N3 O2 S'
_chemical_formula_sum            'C16 H17 N3 O2 S'
_chemical_formula_weight         315.38
_chemical_name_systematic
1-[(2,2-Dimethyl-1,3-dioxolan-4-yl)methyl]-2-(thiazol-4-yl)-1<i>H</i>-benzimidazole
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                78.739(4)
_cell_angle_beta                 78.777(3)
_cell_angle_gamma                73.632(3)
_cell_formula_units_Z            2
_cell_length_a                   9.3177(5)
_cell_length_b                   9.3786(6)
_cell_length_c                   9.5418(6)
_cell_measurement_reflns_used    4740
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.508
_cell_measurement_theta_min      2.806
_cell_volume                     775.95(8)
_computing_cell_refinement
;
SAINT-Plus (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT-Plus (Bruker, 2009)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
PLATON (Spek, 2009) and publCIF (Westrip,2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2014/ (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker X8 APEX'
_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  0.0369
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            19810
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_min         2.806
_exptl_absorpt_coefficient_mu    0.219
_exptl_absorpt_correction_T_max  0.7466
_exptl_absorpt_correction_T_min  0.6995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2009)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_description       block
_exptl_crystal_F_000             332
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.156
_refine_diff_density_min         -0.319
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         4740
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0855
_refine_ls_R_factor_gt           0.0429
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0449P)^2^+0.0871P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0963
_refine_ls_wR_factor_ref         0.1159
_reflns_number_gt                2804
_reflns_number_total             4740
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            tk5404sup1.cif
_cod_data_source_block           I
_cod_database_code               2241328
_cod_database_fobs_code          2241328
_shelx_hkl_checksum              43125
_shelx_res_checksum              3218
_shelxl_version_number           .2013