Ethyl 3-methyl-1-oxo-4<i>H</i>-1,4-benzothiazine-2-carboxylate monohydrate
Baryala, Yamna; El Bakri, Youness; Anouar, El Hassane; Zerzouf, Abdelfettahb; Essassi, El Mokhtar; Mague, Joel T.; IUCrData 3 (2018) x180887–; doi:10.1107/S2414314618008878

data_1549608
_publ_section_title
;
 Ethyl 3-methyl-1-oxo-4<i>H</i>-1,4-benzothiazine-2-carboxylate
 monohydrate
;
_journal_coeditor_code           SJ4184
_journal_issue                   6
_journal_name_full               IUCrData
_journal_page_first              x180887
_journal_paper_doi               10.1107/S2414314618008878
_journal_volume                  3
_journal_year                    2018
_chemical_formula_iupac          'C12 H13 N O3 S, H2 O'
_chemical_formula_moiety         'C12 H13 N O3 S, H2 O'
_chemical_formula_sum            'C12 H15 N O4 S'
_chemical_formula_weight         269.31
_chemical_name_common
;
Ethyl 3-methyl-1-oxo-4<i>H</i>-1,4-benzothiazine-2-carboxylate monohydrate
;
_chemical_name_systematic
;
Ethyl 3-methyl-1-oxo-4<i>H</i>-1\l^4^,4-benzothiazine-2-carboxylate monohydrate
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 91.4780(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.8340(3)
_cell_length_b                   18.6849(6)
_cell_length_c                   7.6927(3)
_cell_measurement_reflns_used    8322
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.2560
_cell_measurement_theta_min      5.0081
_cell_volume                     1269.35(8)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2016)
;
_computing_data_collection
;
<i>APEX3</i> (Bruker, 2016)
;
_computing_data_reduction
;
<i>SAINT</i>  (Bruker, 2016)
;
_computing_molecular_graphics
;
<i>DIAMOND</i> (Brandenburg & Putz, 2012)
;
_computing_publication_material
;
<i>SHELXTL</i> (Sheldrick, 2008)
;
_computing_structure_refinement
;
<i>SHELXL2016</i> (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.984
_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  0.0275
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            9610
_diffrn_reflns_theta_full        69.000
_diffrn_reflns_theta_max         72.249
_diffrn_reflns_theta_min         4.733
_exptl_absorpt_coefficient_mu    2.347
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2016)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.307
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.046
_refine_diff_density_max         0.205
_refine_diff_density_min         -0.415
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         2466
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0314
_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^)+(0.0359P)^2^+0.6004P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0764
_refine_ls_wR_factor_ref         0.0778
_reflns_number_gt                2332
_reflns_number_total             2466
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sj4184sup1.cif
_cod_data_source_block           I
_cod_database_code               1549608
_cod_database_fobs_code          1549608
_shelx_estimated_absorpt_t_min   0.533
_shelx_estimated_absorpt_t_max   0.900
_shelx_hkl_checksum              75611
_shelx_res_checksum              28592