(<i>Z</i>)-3-Chloromethylidene-5,6-dimethoxy-2-methyl-2,3-dihydro-1,2-benzothiazole 1,1-dioxide
Bassin, Jatinder P.; Shah, Virender P.; Martin, Lee; Clegg, William; Harrington, Ross W.; Acta Crystallographica Section E 67 (2011) o12–; doi:10.1107/S1600536810049561

data_2228782
_publ_section_title
;
 (<i>Z</i>)-3-Chloromethylidene-5,6-dimethoxy-2-methyl-2,3-dihydro-1,2-benzothiazole
 1,1-dioxide
;
_journal_coeditor_code           JH2234
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o12
_journal_paper_doi               10.1107/S1600536810049561
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C11 H12 Cl N O4 S'
_chemical_formula_moiety         'C11 H12 Cl N O4 S'
_chemical_formula_sum            'C11 H12 Cl N O4 S'
_chemical_formula_weight         289.73
_chemical_name_systematic
;
(<i>Z</i>)-3-Chloromethylidene-5,6-dimethoxy-2-methyl-2,3-
dihydro-1,2-benzothiazole 1,1-dioxide
;
_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                88.875(11)
_cell_angle_beta                 86.293(10)
_cell_angle_gamma                84.176(11)
_cell_formula_units_Z            2
_cell_length_a                   7.578(5)
_cell_length_b                   7.904(6)
_cell_length_c                   10.002(7)
_cell_measurement_reflns_used    974
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      24.46
_cell_measurement_theta_min      2.64
_cell_volume                     594.7(7)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008) and local programs'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'thin-slice \w'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Daresbury SRS station 9.8'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6937
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_sigmaI/netI    0.1080
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4651
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.99
_diffrn_standards_decay_%        5
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.502
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             300
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.289
_refine_diff_density_min         -0.434
_refine_ls_extinction_coef       0.084(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXTL (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         2237
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0895
_refine_ls_R_factor_gt           0.0652
_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^)+(0.0319P)^2^+1.6618P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1599
_refine_ls_wR_factor_ref         0.1766
_reflns_number_gt                1671
_reflns_number_total             2237
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jh2234.cif
_cod_data_source_block           I
_cod_database_code               2228782
_cod_database_fobs_code          2228782