Methyl 4-hydroxy-2-methoxycarbonylmethyl-1,1-dioxo-1,2-dihydro-1λ^6^,2-benzothiazine-3-carboxylate
Arshad, Muhammad Nadeem; Khan, Islam Ullah; Zia-ur-Rehman, Muhammad; Ahmad, Sheikh Asrar; Rafique, H. M.; Acta Crystallographica Section E 67 (2011) o2527–; doi:10.1107/S1600536811034921

data_2231442
_publ_section_title
;
 Methyl
 4-hydroxy-2-methoxycarbonylmethyl-1,1-dioxo-1,2-dihydro-1\l^6^,2-benzothiazine-3-carboxylate
;
_journal_coeditor_code           BT5629
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2527
_journal_paper_doi               10.1107/S1600536811034921
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C13 H13 N O7 S'
_chemical_formula_moiety         'C13 H13 N O7 S'
_chemical_formula_sum            'C13 H13 N O7 S'
_chemical_formula_weight         327.30
_chemical_name_systematic
'Methyl 4-hydroxy-2-methoxycarbonylmethyl-1,1-dioxo-1,2-dihydro-1\l^6^,2-benzothiazine-3-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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                79.784(2)
_cell_angle_beta                 72.981(3)
_cell_angle_gamma                88.503(3)
_cell_formula_units_Z            4
_cell_length_a                   8.9128(14)
_cell_length_b                   12.414(2)
_cell_length_c                   13.443(2)
_cell_measurement_reflns_used    9730
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.94
_cell_measurement_theta_min      2.39
_cell_volume                     1399.2(4)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics
'PLATON (Spek, 2009) and X-SEED (Barbour, 2001)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device_type
'Siemens SMART diffractometer equipped with a Bruker APEXII detector'
_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  0.0180
_diffrn_reflns_av_sigmaI/netI    0.0210
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17331
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.94
_diffrn_reflns_theta_min         2.10
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.268
_exptl_absorpt_correction_T_max  0.9168
_exptl_absorpt_correction_T_min  0.8822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.33
_refine_diff_density_max         0.477
_refine_diff_density_min         -0.420
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         6923
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0395
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0516P)^2^+0.9585P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1047
_refine_ls_wR_factor_ref         0.1072
_reflns_number_gt                6322
_reflns_number_total             6923
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5629.cif
_cod_data_source_block           I
_cod_database_code               2231442
_cod_database_fobs_code          2231442