2-[(<i>E</i>)-1,1-Dioxo-2-(2,4,5-trifluorobenzyl)-3,4-dihydro-2<i>H</i>-1,2-benzothiazin-4-ylidene]acetic acid
Zhu, Shaojuan; Parveen, Shagufta; Zhu, Changjin; Acta Crystallographica Section E 70 (2014) o775–; doi:10.1107/S1600536814013245

data_2239711
_publ_section_title
;
 2-[(<i>E</i>)-1,1-Dioxo-2-(2,4,5-trifluorobenzyl)-3,4-dihydro-2<i>H</i>-1,2-benzothiazin-4-ylidene]acetic
 acid
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o775
_journal_paper_doi               10.1107/S1600536814013245
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C17 H12 F3 N O4 S'
_chemical_formula_moiety         'C17 H12 F3 N O4 S'
_chemical_formula_sum            'C17 H12 F3 N O4 S'
_chemical_formula_weight         383.34
_chemical_name_systematic
'2-[(<i>E</i>)-1,1-Dioxo-2-(2,4,5-trifluorobenzyl)-3,4-dihydro-2<i>H</i>-1,2-benzothiazin-4-ylidene]acetic acid'
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_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                104.631(8)
_cell_angle_beta                 99.915(6)
_cell_angle_gamma                104.237(6)
_cell_formula_units_Z            4
_cell_length_a                   8.0028(10)
_cell_length_b                   14.249(2)
_cell_length_c                   15.076(2)
_cell_measurement_reflns_used    5221
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      29.127
_cell_measurement_theta_min      2.422
_cell_volume                     1561.2(4)
_computing_cell_refinement       'CrystalClear (Rigaku, 2008)'
_computing_data_collection       'CrystalClear (Rigaku, 2008)'
_computing_data_reduction        'CrystalClear (Rigaku, 2008)'
_computing_molecular_graphics    '<i>DIAMOND</i> (Brandenburg, 1998)'
_computing_publication_material  'CrystalStructure (Rigaku, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Rigaku AFC10/Saturn724+ CCD-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0412
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20894
_diffrn_reflns_theta_full        29.13
_diffrn_reflns_theta_max         29.13
_diffrn_reflns_theta_min         2.73
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.266
_exptl_absorpt_correction_T_max  0.9636
_exptl_absorpt_correction_T_min  0.9320
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.324
_refine_diff_density_min         -0.426
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     477
_refine_ls_number_reflns         8293
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0421
_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^)+(0.0610P)^2^+0.2260P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1059
_refine_ls_wR_factor_ref         0.1141
_reflns_number_gt                6954
_reflns_number_total             8293
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zs2301sup1.cif
_cod_data_source_block           I
_cod_database_code               2239711
_cod_database_fobs_code          2239711