(<i>E</i>)-<i>N</i>-(1-Benzothiophen-3-ylmethylidene)-2,6-dimethylaniline
Kahveci Yağcı, Nermin; Dege, Necmi; Gümüş, Sümeyye; Ağar, Erbil; Soylu, Mustafa Serkan; Acta Crystallographica Section E 68 (2012) o623–o624; doi:10.1107/S1600536812004151

data_2233743
_publ_section_title
;
 (<i>E</i>)-<i>N</i>-(1-Benzothiophen-3-ylmethylidene)-2,6-dimethylaniline
;
_journal_coeditor_code           BT5806
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o623
_journal_page_last               o624
_journal_paper_doi               10.1107/S1600536812004151
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C17 H15 N S'
_chemical_formula_moiety         'C17 H15 N S'
_chemical_formula_sum            'C17 H15 N S'
_chemical_formula_weight         265.36
_chemical_name_systematic
;
(<i>E</i>)-<i>N</i>-(1-Benzothiophen-3-ylmethylidene)-2,6-dimethylaniline
;
_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                 98.989(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.0446(10)
_cell_length_b                   8.8031(9)
_cell_length_c                   10.2809(10)
_cell_measurement_reflns_used    1387
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.3374
_cell_measurement_theta_min      3.4471
_cell_volume                     719.12(14)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2007)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2007)'
_computing_data_reduction        'CrysAlis PRO (Oxford Diffraction, 2007)'
_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 0.995
_diffrn_measured_fraction_theta_max 0.874
_diffrn_measurement_device_type
'Oxford Diffraction SuperNova (single source at offset) Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_av_sigmaI/netI    0.0370
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2788
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.40
_diffrn_reflns_theta_min         3.45
_exptl_absorpt_coefficient_mu    0.210
_exptl_absorpt_correction_T_max  0.975
_exptl_absorpt_correction_T_min  0.965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Oxford Diffraction, 2007)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             280
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.146
_refine_diff_density_min         -0.229
_refine_ls_abs_structure_details 'Flack (1983), 497 Friedel pairs'
_refine_ls_abs_structure_Flack   0.10(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         2024
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0400
_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^)+(0.0397P)^2^+0.1075P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0921
_refine_ls_wR_factor_ref         0.1010
_reflns_number_gt                1722
_reflns_number_total             2024
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5806.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2233743
_cod_database_fobs_code          2233743