Crystal structure of (<i>Z</i>)-ethyl 2-{5-[(2-benzylidene-3-oxo-2,3-dihydrobenzo[<i>b</i>][1,4]thiazin-4-yl)methyl]-1<i>H</i>-1,2,3-triazol-1-yl}acetate
Ellouz, M.; Sebbar, N. K.; Essassi, E. M.; Ouzidan, Y.; Mague, J. T.; Acta Crystallographica Section E 71 (2015) o1022–o1023; doi:10.1107/S2056989015022987

data_2241400
_publ_section_title
;
 Crystal structure of (<i>Z</i>)-ethyl
 2-{5-[(2-benzylidene-3-oxo-2,3-dihydrobenzo[<i>b</i>][1,4]thiazin-4-yl)methyl]-1<i>H</i>-1,2,3-triazol-1-yl}acetate
;
_journal_coeditor_code           TK5410
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1022
_journal_page_last               o1023
_journal_paper_doi               10.1107/S2056989015022987
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C22 H20 N4 O3 S'
_chemical_formula_moiety         'C22 H20 N4 O3 S'
_chemical_formula_sum            'C22 H20 N4 O3 S'
_chemical_formula_weight         420.48
_chemical_name_systematic
;(<i>Z</i>)-Ethyl
2-{5-[(2-benzylidene-3-oxo-2,3-dihydrobenzo[<i>b</i>][1,4]thiazin-4-yl)methyl]-1<i>H</i>-1,2,3-triazol-1-yl}acetate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 94.5080(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.9767(6)
_cell_length_b                   8.7342(5)
_cell_length_c                   23.1027(14)
_cell_measurement_reflns_used    9992
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.0383
_cell_measurement_theta_min      2.1657
_cell_volume                     2006.9(2)
_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
;
<i>DIAMOND</i> (Brandenburg & Putz, 2012)
;
_computing_publication_material
;
<i>SHELXTL</i> (Sheldrick, 2008)
;
_computing_structure_refinement
;
<i>SHELXL</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            37542
_diffrn_reflns_theta_full        29.000
_diffrn_reflns_theta_max         29.065
_diffrn_reflns_theta_min         1.768
_exptl_absorpt_coefficient_mu    0.194
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.418
_refine_diff_density_min         -0.259
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         5341
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0434
_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^)+(0.0606P)^2^+0.6062P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1085
_refine_ls_wR_factor_ref         0.1165
_reflns_number_gt                4380
_reflns_number_total             5341
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            tk5410sup1.cif
_cod_data_source_block           I
_cod_database_code               2241400
_cod_database_fobs_code          2241400
_shelx_estimated_absorpt_t_min   0.941
_shelx_estimated_absorpt_t_max   0.953
_shelx_hkl_checksum              10467
_shelx_res_checksum              42283