4-Oxo-1,4-dihydrobenzo[<i>h</i>][1,3]thiazeto[3,2-<i>a</i>]quinoline-1,3-dicarboxylic acid
Dawe, Louise N.; Ahmed, Abeer; Daneshtalab, Mohsen; Acta Crystallographica Section E 67 (2011) o529–; doi:10.1107/S1600536811003333

data_2229248
_publ_section_title
;
 4-Oxo-1,4-dihydrobenzo[<i>h</i>][1,3]thiazeto[3,2-<i>a</i>]quinoline-1,3-dicarboxylic
 acid
;
_journal_coeditor_code           SU2249
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o529
_journal_paper_doi               10.1107/S1600536811003333
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C16 H9 N O5 S'
_chemical_formula_moiety         'C16 H9 N O5 S'
_chemical_formula_sum            'C16 H9 N O5 S'
_chemical_formula_weight         327.31
_chemical_name_systematic
;
4-Oxo-1,4-dihydrobenzo[<i>h</i>][1,3]thiazeto[3,2-<i>a</i>]quinoline-1,3-
dicarboxylic acid
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 106.081(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.237(2)
_cell_length_b                   16.171(5)
_cell_length_c                   11.929(4)
_cell_measurement_reflns_used    4915
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      30.5769
_cell_measurement_theta_min      2.1779
_cell_volume                     1341.4(7)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'graphite - Rigaku SHINE'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0744
_diffrn_reflns_av_sigmaI/netI    0.0443
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17300
_diffrn_reflns_theta_full        26.49
_diffrn_reflns_theta_max         26.49
_diffrn_reflns_theta_min         2.52
_exptl_absorpt_coefficient_mu    0.269
_exptl_absorpt_correction_T_max  0.9957
_exptl_absorpt_correction_T_min  0.9740
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1999)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.313
_refine_diff_density_min         -0.313
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.295
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         2769
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.295
_refine_ls_R_factor_all          0.0942
_refine_ls_R_factor_gt           0.0875
_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^)+(0.0366P)^2^+2.1946P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1599
_refine_ls_wR_factor_ref         0.1636
_reflns_number_gt                2614
_reflns_number_total             2769
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2249.cif
_cod_data_source_block           I
_cod_original_cell_volume        1341.5(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2229248
_cod_database_fobs_code          2229248