2,3-Dihydro-1,3-benzothiazol-2-iminium hydrogen oxydiacetate: a combined structural and theoretical study
Trzesowska-Kruszynska, Agata; Kruszynski, Rafal; Acta Crystallographica Section C 65 (2009) o19–o23; doi:10.1107/S0108270108038365

data_2016922
_publ_section_title
;
 2,3-Dihydro-1,3-benzothiazol-2-iminium hydrogen oxydiacetate: a
 combined structural and theoretical study
;
_journal_coeditor_code           GA3105
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o19
_journal_page_last               o23
_journal_paper_doi               10.1107/S0108270108038365
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C4 H5 O5 + , C7 H7 N2 S -'
_chemical_formula_moiety         'C4 H5 O5 + , C7 H7 N2 S -'
_chemical_formula_sum            'C11 H12 N2 O5 S'
_chemical_formula_weight         284.29
_chemical_name_systematic
;
2,3-Dihydro-1,3-benzothiazol-2-iminium hydrogen oxydiacetate
;
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                87.216(3)
_cell_angle_beta                 89.845(3)
_cell_angle_gamma                85.364(3)
_cell_formula_units_Z            2
_cell_length_a                   7.0414(3)
_cell_length_b                   7.6933(3)
_cell_length_c                   11.4621(6)
_cell_measurement_reflns_used    2981
_cell_measurement_temperature    291.0(3)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      2
_cell_volume                     618.16(5)
_computing_cell_refinement       'CrysAlis RED (UNIL IC & Kuma 2000)'
_computing_data_collection       'CrysAlis CCD (UNIL IC & Kuma 2000)'
_computing_data_reduction        'CrysAlis RED (UNIL IC & Kuma 2000)'
_computing_molecular_graphics
;
XP in SHELXTL/PC (Sheldrick, 2008) and ORTEP-3 (version 1.062; Farrugia
1997)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2003)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291.0(3)
_diffrn_detector_area_resol_mean 1048576
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Kuma KM4 CCD'
_diffrn_measurement_method       \w
_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  0.0307
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6112
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.66
_diffrn_standards_decay_%        0.09
_diffrn_standards_interval_time  12.66
_diffrn_standards_number         14
_exptl_absorpt_coefficient_mu    0.281
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.967
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-RED; Stoe & Cie, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             296
_exptl_crystal_size_max          0.381
_exptl_crystal_size_mid          0.083
_exptl_crystal_size_min          0.079
_refine_diff_density_max         0.148
_refine_diff_density_min         -0.277
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2182
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0331
_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^)+(0.0551P)^2^+] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0850
_refine_ls_wR_factor_ref         0.0905
_reflns_number_gt                1662
_reflns_number_total             2182
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ga3105.cif
_cod_data_source_block           I
_cod_database_code               2016922
_cod_database_fobs_code          2016922