Ethyl 2-{5-[(3-oxo-3,4-dihydro-2<i>H</i>-1,4-benzothiazin-4-yl)methyl]-1<i>H</i>-1,2,3-triazol-1-yl}acetate
Sebbar, Nada Kheira; Zerzouf, Abdelfettah; Essassi, El Mokhtar; Saadi, Mohamed; El Ammari, Lahcen; Acta Crystallographica Section E 70 (2014) o116–; doi:10.1107/S1600536813034697

data_2238994
_publ_section_title
;
 Ethyl
 2-{5-[(3-oxo-3,4-dihydro-2<i>H</i>-1,4-benzothiazin-4-yl)methyl]-1<i>H</i>-1,2,3-triazol-1-yl}acetate
;
_journal_coeditor_code           TK5283
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o116
_journal_paper_doi               10.1107/S1600536813034697
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C15 H16 N4 O3 S'
_chemical_formula_moiety         'C15 H16 N4 O3 S'
_chemical_formula_sum            'C15 H16 N4 O3 S'
_chemical_formula_weight         332.38
_chemical_name_systematic
'Ethyl 2-{5-[(3-oxo-3,4-dihydro-2<i>H</i>-1,4-benzothiazin-4-yl)methyl]-1<i>H</i>-1,2,3-triazol-1-yl}acetate'
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                73.823(2)
_cell_angle_beta                 87.226(2)
_cell_angle_gamma                88.566(2)
_cell_formula_units_Z            2
_cell_length_a                   5.6414(2)
_cell_length_b                   11.1604(4)
_cell_length_c                   13.3724(5)
_cell_measurement_reflns_used    3560
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.10
_cell_measurement_theta_min      2.79
_cell_volume                     807.59(5)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    '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  0.0279
_diffrn_reflns_av_sigmaI/netI    0.0203
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16305
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         2.79
_exptl_absorpt_coefficient_mu    0.221
_exptl_absorpt_correction_T_max  0.7468
_exptl_absorpt_correction_T_min  0.6919
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             348
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.386
_refine_diff_density_min         -0.322
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3560
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0450
_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^)+(0.0523P)^2^+0.3602P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1175
_refine_ls_wR_factor_ref         0.1240
_reflns_number_gt                2963
_reflns_number_total             3560
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk5283sup1.cif
_cod_data_source_block           I
_cod_database_code               2238994
_cod_database_fobs_code          2238994