Methyl 3-[(1,1-dioxo-1λ^6^,2-benzothiazol-3-yl)amino]-5-nitrothiophene-2-carboxylate
Rode, Haridas B.; Chojnacki, Jarosław; Otto, Hans-Hartwig; Acta Crystallographica Section E 68 (2012) o2951–o2952; doi:10.1107/S1600536812038378

data_2236220
_publ_section_title
;
 Methyl
 3-[(1,1-dioxo-1\l^6^,2-benzothiazol-3-yl)amino]-5-nitrothiophene-2-carboxylate
;
_journal_coeditor_code           GK2503
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2951
_journal_page_last               o2952
_journal_paper_doi               10.1107/S1600536812038378
_journal_volume                  68
_journal_year                    2012
_chemical_formula_moiety         'C13 H9 N3 O6 S2'
_chemical_formula_sum            'C13 H9 N3 O6 S2'
_chemical_formula_weight         367.35
_chemical_melting_point_gt       558
_chemical_melting_point_lt       560
_chemical_name_systematic
;
Methyl 3-[(1,1-dioxo-1\l^6^,2-benzothiazol-3-yl)amino]-5-nitrothiophene-2-
carboxylate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                100.754(7)
_cell_angle_beta                 96.956(7)
_cell_angle_gamma                105.287(7)
_cell_formula_units_Z            4
_cell_length_a                   8.4462(7)
_cell_length_b                   12.5495(11)
_cell_length_c                   15.2557(14)
_cell_measurement_reflns_used    4406
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      2
_cell_volume                     1507.5(2)
_computing_cell_refinement
;
CrysAlis Pro (Oxford Diffraction, 2009)
;
_computing_data_collection
;
CrysAlis Pro (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
CrysAlis Pro (Oxford Diffraction, 2009)
;
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
;
publCIF (Westrip, 2010), PLATON (Spek, 2003), WinGX (Farrugia,
1999) and
Mercury (Macrae <i>et al.</i>, 2006)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.1883
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type
;
Kuma Diffraction KM4CCD Sapphire2
diffractometer
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14750
_diffrn_reflns_theta_full        30
_diffrn_reflns_theta_max         30
_diffrn_reflns_theta_min         2.62
_exptl_absorpt_coefficient_mu    0.391
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.711
_refine_diff_density_min         -0.318
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         8613
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0599
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0822P)^2^+0.8507P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1557
_refine_ls_wR_factor_ref         0.1654
_reflns_number_gt                7242
_reflns_number_total             8613
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            gk2503.cif
_cod_data_source_block           I
_cod_database_code               2236220
_cod_database_fobs_code          2236220