Crystal structure of methyl 2-hydroxy-5-[(4-oxo-4,5-dihydro-1,3-thiazol-2-yl)amino]benzoate
Mohamed, Shaaban K.; Mague, Joel T.; Akkurt, Mehmet; Abdu-Allah, Hajjaj H. M.; Albayati, Mustafa R.; Acta Crystallographica Section E 71 (2015) o282–o283; doi:10.1107/S2056989015006416

data_2240567
_publ_section_title
;
 Crystal structure of methyl
 2-hydroxy-5-[(4-oxo-4,5-dihydro-1,3-thiazol-2-yl)amino]benzoate
;
_journal_coeditor_code           HG5436
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o282
_journal_page_last               o283
_journal_paper_doi               10.1107/S2056989015006416
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C11 H10 N2 O4 S'
_chemical_formula_moiety         'C11 H10 N2 O4 S'
_chemical_formula_sum            'C11 H10 N2 O4 S'
_chemical_formula_weight         266.27
_chemical_name_systematic
;
Methyl
2-hydroxy-5-[(4-oxo-4,5-dihydro-1,3-thiazol-2-yl)amino]benzoate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 90.8410(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   4.77870(10)
_cell_length_b                   25.4128(7)
_cell_length_c                   18.9599(5)
_cell_measurement_reflns_used    9975
_cell_measurement_temperature    150.(2)
_cell_measurement_theta_max      74.5174
_cell_measurement_theta_min      4.1886
_cell_volume                     2302.25(10)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2014)
;
_computing_data_collection
;
<i>APEX2</i> (Bruker, 2014)
;
_computing_data_reduction
;
<i>SAINT</i>  (Bruker, 2014)
;
_computing_molecular_graphics
;
<i>DIAMOND</i> (Brandenburg & Putz, 2012)
;
_computing_publication_material
;
<i>SHELXTL</i> (Sheldrick, 2008)
;
_computing_structure_refinement
;
<i>SHELXL2014</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 100 CMOS'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17982
_diffrn_reflns_theta_full        70.000
_diffrn_reflns_theta_max         74.508
_diffrn_reflns_theta_min         2.908
_exptl_absorpt_coefficient_mu    2.616
_exptl_absorpt_correction_T_max  0.80
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2014)
;
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.156
_exptl_crystal_size_mid          0.115
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.288
_refine_diff_density_min         -0.263
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         4582
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0338
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0435P)^2^+1.0566P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0844
_refine_ls_wR_factor_ref         0.0889
_reflns_number_gt                3972
_reflns_number_total             4582
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg5436sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2302.24(10)
_cod_database_code               2240567
_cod_database_fobs_code          2240567
_shelx_estimated_absorpt_t_min   0.686
_shelx_estimated_absorpt_t_max   0.799
_shelx_hkl_checksum              87246
_shelx_res_checksum              4187
_shelxl_version_number           2014/6