2-[(2<i>Z</i>)-2-Benzylidene-3-oxo-3,4-dihydro-2<i>H</i>-1,4-benzothiazin-4-yl]acetic acid
Sebbar, Nada Kheira; Ellouz, Mohamed; Mague, Joel T.; Ouzidan, Younes; Essassi, El Mokhtar; Zouihri, Hafid; IUCrData 1 (2016) x160863–; doi:10.1107/S2414314616008634

data_1543483
_publ_section_title
;
 2-[(2<i>Z</i>)-2-Benzylidene-3-oxo-3,4-dihydro-2<i>H</i>-1,4-benzothiazin-4-yl]acetic
 acid
;
_journal_coeditor_code           HB4054
_journal_issue                   6
_journal_name_full               IUCrData
_journal_page_first              x160863
_journal_paper_doi               10.1107/S2414314616008634
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C17 H13 N O3 S'
_chemical_formula_moiety         'C17 H13 N O3 S'
_chemical_formula_sum            'C17 H13 N O3 S'
_chemical_formula_weight         311.34
_chemical_name_systematic
'2-[(2<i>Z</i>)-2-Benzylidene-3-oxo-3,4-dihydro-2<i>H</i>-1,4-benzothiazin-4-yl]acetic acid'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                78.2000(10)
_cell_angle_beta                 73.3110(10)
_cell_angle_gamma                86.2420(10)
_cell_formula_units_Z            2
_cell_length_a                   8.6760(3)
_cell_length_b                   8.7882(3)
_cell_length_c                   9.8142(4)
_cell_measurement_reflns_used    9893
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      74.65
_cell_measurement_theta_min      4.80
_cell_volume                     701.61(4)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2015)
;
_computing_data_collection
;
<i>APEX2</i> (Bruker, 2015)
;
_computing_data_reduction
;
<i>SAINT</i> (Bruker, 2015)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      150(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  0.0281
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            20850
_diffrn_reflns_theta_full        68.000
_diffrn_reflns_theta_max         74.643
_diffrn_reflns_theta_min         4.795
_exptl_absorpt_coefficient_mu    2.164
_exptl_absorpt_correction_T_max  0.83
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             324
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.202
_refine_diff_density_min         -0.321
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         2816
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0321
_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^)+(0.0431P)^2^+0.2923P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0821
_refine_ls_wR_factor_ref         0.0831
_reflns_number_gt                2698
_reflns_number_total             2816
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4054sup1.cif
_cod_data_source_block           I
_cod_database_code               1543483
_cod_database_fobs_code          1543483
_shelx_estimated_absorpt_t_min   0.710
_shelx_estimated_absorpt_t_max   0.829
_shelx_hkl_checksum              41140
_shelx_res_checksum              71407