(<i>E</i>)-3-[(2-Methyl-4-nitrophenyl)iminomethyl]-1-benzothiophene
Inaç, Hasan; Dege, Necmi; Gümüş, Sümeyye; Ağar, Erbil; Soylu, Mustafa Serkan; Acta Crystallographica Section E 68 (2012) o361–; doi:10.1107/S1600536812000190

data_2233384
_publ_section_title
;
 (<i>E</i>)-3-[(2-Methyl-4-nitrophenyl)iminomethyl]-1-benzothiophene
;
_journal_coeditor_code           BT5774
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o361
_journal_paper_doi               10.1107/S1600536812000190
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C16 H12 N2 O2 S'
_chemical_formula_moiety         'C16 H12 N2 O2 S'
_chemical_formula_sum            'C16 H12 N2 O2 S'
_chemical_formula_weight         296.34
_chemical_name_systematic
;
(<i>E</i>)-3-[(2-Methyl-4-nitrophenyl)iminomethyl]-1-benzothiophene
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 91.341(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.6224(4)
_cell_length_b                   7.9139(4)
_cell_length_c                   11.7536(5)
_cell_measurement_reflns_used    1356
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.6903
_cell_measurement_theta_min      3.2137
_cell_volume                     708.82(6)
_computing_cell_refinement
;
<i>CrysAlis PRO</i> (Oxford Diffraction, 2009)
;
_computing_data_collection
;
<i>CrysAlis PRO</i> (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
<i>CrysAlis PRO</i> (Oxford Diffraction, 2009)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>, 2009) and ORTEP-3 for Windows (Farrugia,
1997)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>, 2009), WinGX (Farrugia, 1999)
and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
'WinGX (Farrugia, 1997) and SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 16.0454
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.858
_diffrn_measurement_device_type
;
Oxford Diffraction SuperNova Single source at offset diffractometer with an
Eos detector
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0129
_diffrn_reflns_av_sigmaI/netI    0.0272
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2851
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.75
_diffrn_reflns_theta_min         3.22
_exptl_absorpt_coefficient_mu    0.234
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56318
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'(<i>CrysAlis PRO</i>; Oxford Diffraction, 2009)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             308
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.145
_refine_diff_density_min         -0.144
_refine_ls_abs_structure_details 'Flack (1983), 572 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.07(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2108
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_gt           0.0374
_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^)+(0.0369P)^2^+0.1426P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0890
_reflns_number_gt                1870
_reflns_number_total             2108
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5774.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2233384
_cod_database_fobs_code          2233384