(2<i>Z</i>)-2-Benzylidene-4-octadecyl-3,4-dihydro-2<i>H</i>-1,4-benzothiazin-3-one
Sebbar, Nada Kheira; Ellouz, Mohamed; Lahmidi, Sanae; Hlimi, Fouzia; Essassi, El Mokhtar; Mague, Joel T.; IUCrData 2 (2017) x170695–; doi:10.1107/S2414314617006952

data_1546660
_publ_section_title
;
 (2<i>Z</i>)-2-Benzylidene-4-octadecyl-3,4-dihydro-2<i>H</i>-1,4-benzothiazin-3-one
;
_journal_coeditor_code           ZQ4019
_journal_issue                   5
_journal_name_full               IUCrData
_journal_page_first              x170695
_journal_paper_doi               10.1107/S2414314617006952
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C33 H47 N O S'
_chemical_formula_moiety         'C33 H47 N O S'
_chemical_formula_sum            'C33 H47 N O S'
_chemical_formula_weight         505.77
_chemical_name_systematic
(2<i>Z</i>)-2-Benzylidene-4-octadecyl-3,4-dihydro-2<i>H</i>-1,4-benzothiazin-3-one
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90.4700(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   33.8411(7)
_cell_length_b                   4.71060(10)
_cell_length_c                   18.0987(4)
_cell_measurement_reflns_used    9991
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      74.7
_cell_measurement_theta_min      2.6
_cell_volume                     2885.05(11)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2016)
;
_computing_data_collection
;
<i>APEX3</i> (Bruker, 2016)
;
_computing_data_reduction
;
<i>SAINT</i> (Bruker, 2016)
;
_computing_molecular_graphics
;
<i>DIAMOND</i> (Brandenburg & Putz, 2012)
;
_computing_publication_material
;
<i>SHELXTL</i> (Sheldrick, 2008)
;
_computing_structure_refinement
;
<i>SHELXL2014</i> (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 100 CMOS'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21375
_diffrn_reflns_theta_full        71.000
_diffrn_reflns_theta_max         74.692
_diffrn_reflns_theta_min         2.611
_exptl_absorpt_coefficient_mu    1.171
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2016)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.238
_exptl_crystal_size_mid          0.108
_exptl_crystal_size_min          0.026
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.461
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     524
_refine_ls_number_reflns         5792
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0456
_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^)+(0.0511P)^2^+1.3651P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1134
_refine_ls_wR_factor_ref         0.1195
_reflns_number_gt                4927
_reflns_number_total             5792
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zq4019sup1.cif
_cod_data_source_block           I
_cod_database_code               1546660
_cod_database_fobs_code          1546660
_shelx_estimated_absorpt_t_min   0.768
_shelx_estimated_absorpt_t_max   0.970
_shelx_hkl_checksum              4892
_shelx_res_checksum              92495