2-Fluoro-5-methylphenyl (1<i>H</i>-1,2,4-triazol-1-yl)(1,1,3-trioxo-1,2-dihydro-1,2-benzothiazol-2-yl)methyl ketone
Liang-Zhong Xu; Qi Zhu; Kai Zhou; Ya-Xun Yang; Acta Crystallographica Section E 62 (2006) o5823–o5824; doi:10.1107/S1600536806045752

data_2211588
_publ_section_title
;2-Fluoro-5-methylphenyl
 (1<i>H</i>-1,2,4-triazol-1-yl)(1,1,3-trioxo-1,2-dihydro-1,2-benzothiazol-2-yl)methyl
 ketone
;
_journal_coeditor_code           SA2015
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o5823
_journal_page_last               o5824
_journal_paper_doi               10.1107/S1600536806045752
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C18 H13 F N4 O4 S'
_chemical_formula_moiety         'C18 H13 F N4 O4 S'
_chemical_formula_sum            'C18 H13 F N4 O4 S'
_chemical_formula_weight         400.38
_chemical_name_systematic
;
2-Fluoro-5-methylphenyl
(1H-1,2,4-triazol-1-yl)(1,1,3-trioxo-1,2-dihydro-1,2-benzothiazol-2-yl)methyl
ketone
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.823(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.269(5)
_cell_length_b                   10.594(3)
_cell_length_c                   15.758(4)
_cell_measurement_reflns_used    2271
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.22
_cell_measurement_theta_min      2.55
_cell_volume                     3538.1(16)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1999)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART CCD area-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  0.0600
_diffrn_reflns_av_sigmaI/netI    0.0751
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9516
_diffrn_reflns_theta_full        26.43
_diffrn_reflns_theta_max         26.43
_diffrn_reflns_theta_min         1.92
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.228
_exptl_absorpt_correction_T_max  0.9865
_exptl_absorpt_correction_T_min  0.9516
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.371
_refine_diff_density_min         -0.455
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3609
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.1161
_refine_ls_R_factor_gt           0.0564
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0309P)^2^+4.2871P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0994
_refine_ls_wR_factor_ref         0.1171
_reflns_number_gt                2137
_reflns_number_total             3609
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sa2015.cif
_cod_data_source_block           I
_cod_original_cell_volume        3538.0(15)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2211588
_cod_database_fobs_code          2211588