Molecular and crystal structure of methyl 4-methyl-2,2-dioxo-1<i>H</i>-2λ^6^,1-benzothiazine-3-carboxylate
Shishkina, Svitlana; Ukrainets, Igor; Hamza, Ganna; Grinevich, Lina; Acta Crystallographica Section E 74 (2018) 1299–1301; doi:10.1107/S2056989018011362

data_2243196
_publ_section_title
;
 Molecular and crystal structure of methyl
 4-methyl-2,2-dioxo-1<i>H</i>-2\l^6^,1-benzothiazine-3-carboxylate
;
_journal_coeditor_code           ZP2032
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1299
_journal_page_last               1301
_journal_paper_doi               10.1107/S2056989018011362
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C11 H11 N O4 S'
_chemical_formula_moiety         'C11 H11 N O4 S'
_chemical_formula_sum            'C11 H11 N O4 S'
_chemical_formula_weight         253.27
_chemical_name_systematic
;
Methyl
4-methyl-2,2-dioxo-1<i>H</i>-2\l^6^,1-benzothiazine-3-carboxylate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 93.468(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.8367(3)
_cell_length_b                   9.6842(4)
_cell_length_c                   7.5006(4)
_cell_measurement_reflns_used    2089
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.6
_cell_measurement_theta_min      4.2
_cell_volume                     568.19(4)
_computing_cell_refinement
;
CrysAlis RED (Agilent, 2012)
;
_computing_data_collection
;
CrysAlis CCD (Agilent, 2012)
;
_computing_data_reduction
;
CrysAlis RED (Agilent, 2012)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
<i>SHELXL2014/7</i> (Sheldrick, 2015)
;
_computing_structure_refinement
;
<i>SHELXL2014/7</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
<i>SHELXS2014/7</i> (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1827
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Agilent Xcalibur Sapphire3'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5509
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.992
_diffrn_reflns_theta_min         3.348
_exptl_absorpt_coefficient_mu    0.287
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.809
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Agilent, 2012)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_description       block
_exptl_crystal_F_000             264
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.190
_refine_diff_density_min         -0.211
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1127 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons et al., 2013)
;
_refine_ls_abs_structure_Flack   0.04(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         3068
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0345
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0399P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0797
_refine_ls_wR_factor_ref         0.0845
_reflns_number_gt                2803
_reflns_number_total             3068
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zp2032sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P c'
_cod_database_code               2243196
_cod_database_fobs_code          2243196
_shelx_estimated_absorpt_t_min   0.945
_shelx_estimated_absorpt_t_max   0.945
_shelx_hkl_checksum              47570
_shelx_res_checksum              38718