3-(Thiazol-2-ylamino)isobenzofuran-1(3<i>H</i>)-one
Odabaşoğlu, Mustafa; Büyükgüngör, Orhan; Acta Crystallographica Section E 62 (2006) o2866–o2868; doi:10.1107/S1600536806022574

data_2209696
_publ_section_title
;
 3-(Thiazol-2-ylamino)isobenzofuran-1(3<i>H</i>)-one
;
_journal_coeditor_code           WW2023
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2866
_journal_page_last               o2868
_journal_paper_doi               10.1107/S1600536806022574
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C11 H8 N2 O2 S'
_chemical_formula_moiety         'C11 H8 N2 O2 S'
_chemical_formula_sum            'C11 H8 N2 O2 S'
_chemical_formula_weight         232.25
_chemical_name_common            3-(2-thiazolylamino)phthalide
_chemical_name_systematic
;
3-(thiazol-2-ylamino)isobenzofuran-1(3H)-one
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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            8
_cell_length_a                   14.2910(10)
_cell_length_b                   8.6990(10)
_cell_length_c                   17.5290(10)
_cell_measurement_reflns_used    14575
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.96
_cell_measurement_theta_min      2.33
_cell_volume                     2179.2(3)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe, 2002)'
_computing_data_reduction        'X-RED32 (Stoe, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Stoe IPDS-2'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_source
'       'sealed X-ray tube, 12 x 0.4 mm long-fine focus''
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14575
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.32
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.29
_exptl_absorpt_correction_T_max  0.9603
_exptl_absorpt_correction_T_min  0.8526
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.74
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.155
_refine_diff_density_min         -0.212
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     149
_refine_ls_number_reflns         2145
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0400
_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^)+(0.0576P)^2^+0.2248P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0986
_refine_ls_wR_factor_ref         0.1061
_reflns_number_gt                1579
_reflns_number_total             2145
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ww2023.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-P 2ac 2 ab'
_cod_database_code               2209696
_cod_database_fobs_code          2209696