<i>N</i>-(4-Hydroxyphenyl)-2-(1,1,3-trioxo-2,3-dihydro-1,2-benzothiazol-2-yl)acetamide
Verma, Abha; Stevens, Edwin D.; Acta Crystallographica Section E 65 (2009) o1667–; doi:10.1107/S1600536809023022

data_2222236
_publ_section_title
<i>N</i>-(4-Hydroxyphenyl)-2-(1,1,3-trioxo-2,3-dihydro-1,2-benzothiazol-2-yl)acetamide
_journal_coeditor_code           BI2377
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1667
_journal_paper_doi               10.1107/S1600536809023022
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C15 H12 N2 O5 S'
_chemical_formula_moiety         'C15 H12 N2 O5 S'
_chemical_formula_sum            'C15 H12 N2 O5 S'
_chemical_formula_weight         332.33
_chemical_name_systematic
;
<i>N</i>-(4-Hydroxyphenyl)-2-(1,1,3-trioxo-2,3-dihydro-1,2-benzothiazol-
2-yl)acetamide
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.3588(10)
_cell_length_b                   9.6451(6)
_cell_length_c                   9.9603(6)
_cell_measurement_reflns_used    17706
_cell_measurement_temperature    230(2)
_cell_measurement_theta_max      30.445
_cell_measurement_theta_min      2.490
_cell_volume                     1571.56(17)
_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  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      230(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART 1K CCD'
_diffrn_measurement_method       '\f and \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  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0237
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            19429
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.49
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.233
_exptl_absorpt_correction_T_max  0.954
_exptl_absorpt_correction_T_min  0.832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.275
_refine_diff_density_min         -0.380
_refine_ls_abs_structure_details 'Flack (1983), 1681 Friedel pairs'
_refine_ls_abs_structure_Flack   0.02(8)
_refine_ls_extinction_coef       0.0063(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         3580
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0392
_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^)+(0.0183P)^2^+1.0724P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0808
_refine_ls_wR_factor_ref         0.0840
_reflns_number_gt                3283
_reflns_number_total             3580
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi2377.cif
_cod_data_source_block           I
_cod_database_code               2222236
_cod_database_fobs_code          2222236