Crystal structure of (<i>E</i>)-2-benzylidene-4-[(3-phenyl-4,5-dihydroisoxazol-5-yl)methyl]-2<i>H</i>-benzo[<i>b</i>][1,4]thiazin-3(4<i>H</i>)-one
Sebbar, Nada Kheira; Ellouz, Mohamed; Essassi, El Mokhtar; Saadi, Mohamed; El Ammari, Lahcen; Acta Crystallographica Section E 71 (2015) o423–o424; doi:10.1107/S2056989015009755

data_2240769
_publ_section_title
;
 Crystal structure of
 (<i>E</i>)-2-benzylidene-4-[(3-phenyl-4,5-dihydroisoxazol-5-yl)methyl]-2<i>H</i>-benzo[<i>b</i>][1,4]thiazin-3(4<i>H</i>)-one
;
_journal_coeditor_code           TK5368
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o423
_journal_page_last               o424
_journal_paper_doi               10.1107/S2056989015009755
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C25 H20 N2 O2 S'
_chemical_formula_moiety         'C25 H20 N2 O2 S'
_chemical_formula_sum            'C25 H20 N2 O2 S'
_chemical_formula_weight         412.49
_chemical_name_systematic
(<i>E</i>)-2-Benzylidene-4-[(3-phenyl-4,5-dihydroisoxazol-5-yl)methyl]-2<i>H</i>-benzo[<i>b</i>][1,4]thiazin-3(4<i>H</i>)-one
_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
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 106.370(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.4463(16)
_cell_length_b                   5.3024(4)
_cell_length_c                   22.778(2)
_cell_measurement_reflns_used    4149
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.367
_cell_measurement_theta_min      1.728
_cell_volume                     2021.7(3)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996) and
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
PLATON (Spek, 2009) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker X8 APEX'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0947
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            27864
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.367
_diffrn_reflns_theta_min         1.728
_exptl_absorpt_coefficient_mu    0.185
_exptl_absorpt_correction_T_max  0.7475
_exptl_absorpt_correction_T_min  0.5037
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_description       block
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.482
_refine_diff_density_min         -0.257
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         4149
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.1519
_refine_ls_R_factor_gt           0.0565
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0437P)^2^+0.9738P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1090
_refine_ls_wR_factor_ref         0.1451
_reflns_number_gt                1980
_reflns_number_total             4149
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk5368sup1.cif
_cod_data_source_block           I
_cod_database_code               2240769
_shelx_hkl_checksum              74473
_shelx_res_checksum              8079
_shelxl_version_number           .2013
_cod_database_fobs_code 2240769