Propan-2-yl 2-(1,1,3-trioxo-2,3-dihydro-1λ^6^,2-benzothiazol-2-yl)acetate
Zia-ur-Rehman, Muhammad; Shahid, Bilal; Siddiqui, Hamid Latif; Ahmad, Tanveer; Parvez, Masood; Acta Crystallographica Section E 68 (2012) o2761–; doi:10.1107/S1600536812036148

data_2236440
_publ_section_title
;
 Propan-2-yl
 2-(1,1,3-trioxo-2,3-dihydro-1\l^6^,2-benzothiazol-2-yl)acetate
;
_journal_coeditor_code           LH5516
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2761
_journal_paper_doi               10.1107/S1600536812036148
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C12 H13 N O5 S'
_chemical_formula_moiety         'C12 H13 N O5 S'
_chemical_formula_sum            'C12 H13 N O5 S'
_chemical_formula_weight         283.29
_chemical_name_systematic
;
Propan-2-yl 2-(1,1,3-trioxo-2,3-dihydro-1\l^6^,2-benzothiazol-2-yl)acetate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 100.075(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.0922(3)
_cell_length_b                   9.2314(4)
_cell_length_c                   17.7414(8)
_cell_measurement_reflns_used    2817
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     1304.89(10)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction        'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       ' \w and \f 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  0.0413
_diffrn_reflns_av_sigmaI/netI    0.0463
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            5518
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         3.21
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.264
_exptl_absorpt_correction_T_max  0.9844
_exptl_absorpt_correction_T_min  0.9640
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SORTAV</i>; Blessing, 1997)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.427
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         2953
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0551
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0186P)^2^+1.8823P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1069
_refine_ls_wR_factor_ref         0.1188
_reflns_number_gt                2339
_reflns_number_total             2953
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5516.cif
_cod_data_source_block           I
_cod_original_cell_volume        1304.89(9)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2236440
_cod_database_fobs_code          2236440