2-Anilino-3-(2-hydroxypropyl)-4-methyl-1,3-thiazol-3-ium chloride
Mohamed, Shaaban K.; Akkurt, Mehmet; Tahir, Muhammad N.; Abdelhamid, Antar A.; Khalilov, Ali N.; Acta Crystallographica Section E 68 (2012) o1881–o1882; doi:10.1107/S1600536812023197

data_2235255
_publ_section_title
;
 2-Anilino-3-(2-hydroxypropyl)-4-methyl-1,3-thiazol-3-ium chloride
;
_journal_coeditor_code           SU2431
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1881
_journal_page_last               o1882
_journal_paper_doi               10.1107/S1600536812023197
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C13 H17 N2 O S +, Cl -'
_chemical_formula_moiety         'C13 H17 N2 O S +, Cl -'
_chemical_formula_sum            'C13 H17 Cl N2 O S'
_chemical_formula_weight         284.81
_chemical_name_systematic
;
2-Anilino-3-(2-hydroxypropyl)-4-methyl-1,3-thiazol-3-ium chloride
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 106.5320(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.7570(4)
_cell_length_b                   12.2477(4)
_cell_length_c                   10.2954(3)
_cell_measurement_reflns_used    447
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.2
_cell_measurement_theta_min      3.5
_cell_volume                     1421.21(8)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2009)'
_computing_publication_material
'WinGX (Farrugia, 1999) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 0.81
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_av_sigmaI/netI    0.0237
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10535
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    0.406
_exptl_absorpt_correction_T_max  0.922
_exptl_absorpt_correction_T_min  0.898
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.169
_refine_diff_density_min         -0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         2641
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0322
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0393P)^2^+0.3249P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0785
_refine_ls_wR_factor_ref         0.0839
_reflns_number_gt                2172
_reflns_number_total             2641
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2431.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2235255
_cod_database_fobs_code          2235255