Crystal structure of (<i>E</i>)-2-(2-{5-[(2-acetoxyethyl)(methyl)amino]thiophen-2-yl}vinyl)-3-methylbenzothiazolium iodide monohydrate
Sun, Xian-Shun; Wang, Ming-Ming; Li, Dan-Dan; Acta Crystallographica Section E 70 (2014) o1104–o1105; doi:10.1107/S1600536814020121

data_2239980
_publ_section_title
;
 Crystal structure of
 (<i>E</i>)-2-(2-{5-[(2-acetoxyethyl)(methyl)amino]thiophen-2-yl}vinyl)-3-methylbenzothiazolium
 iodide monohydrate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1104
_journal_page_last               o1105
_journal_paper_doi               10.1107/S1600536814020121
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C19 H21 N2 O2 S2 +, I -, H2 O'
_chemical_formula_moiety         'C19 H21 N2 O2 S2 +, I -, H2 O'
_chemical_formula_sum            'C19 H23 I N2 O3 S2'
_chemical_formula_weight         518.43
_chemical_name_systematic
'(<i>E</i>)-2-(2-{5-[(2-Acetoxyethyl)(methyl)amino]thiophen-2-yl}vinyl)-3-methylbenzothiazolium iodide 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                94.4200(10)
_cell_angle_beta                 110.0670(10)
_cell_angle_gamma                99.9190(10)
_cell_formula_units_Z            2
_cell_length_a                   9.6689(9)
_cell_length_b                   11.1237(11)
_cell_length_c                   11.1693(11)
_cell_measurement_reflns_used    3223
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.76
_cell_measurement_theta_min      2.58
_cell_volume                     1099.40(18)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker  SMART 1000 CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0157
_diffrn_reflns_av_sigmaI/netI    0.0239
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_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            8450
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    1.667
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.672
_refine_diff_density_min         -0.297
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         4211
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.974
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0282
_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^)+(0.0360P)^2^+0.5766P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0673
_refine_ls_wR_factor_ref         0.0711
_reflns_number_gt                3638
_reflns_number_total             4211
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu5820sup1.cf
_cod_data_source_block           I
_cod_database_code               2239980
_cod_database_fobs_code          2239980