3,4-Dimethyl-<i>N</i>-[1-(1<i>H</i>-pyrrol-2-yl)ethylidene]aniline and the 1-(1-thiophen-2-yl) analogue
Su, Bi-Yun; Wang, Jia-Xiang; Liu, Xiang; Li, Qian-Ding; Acta Crystallographica Section C 69 (2013) 1073–1076; doi:10.1107/S0108270113022142

data_2019116
_publ_section_title
;
 3,4-Dimethyl-<i>N</i>-[1-(1<i>H</i>-pyrrol-2-yl)ethylidene]aniline and
 the 1-(1-thiophen-2-yl) analogue
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1073
_journal_page_last               1076
_journal_paper_doi               10.1107/S0108270113022142
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C14 H15 N S'
_chemical_formula_moiety         'C14 H15 N S'
_chemical_formula_sum            'C14 H15 N S'
_chemical_formula_weight         229.33
_chemical_name_systematic
;
3,4-Dimethyl-<i>N</i>-[1-(1-thiophen-2-yl)ethylidene]aniline
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 94.474(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.1481(15)
_cell_length_b                   13.1309(18)
_cell_length_c                   17.839(2)
_cell_measurement_reflns_used    1387
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.75
_cell_measurement_theta_min      2.29
_cell_volume                     2603.4(6)
_computing_cell_refinement       '<i>SAINT</i> (Bruker,2008)'
_computing_data_collection       '<i>APEX2</i> (Bruker,2008)'
_computing_data_reduction        '<i>SAINT</i> (Bruker,2008)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material  '<i>publCIF</i> (Westrip, 2010)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_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  0.0251
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6337
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    0.222
_exptl_absorpt_correction_T_max  0.9419
_exptl_absorpt_correction_T_min  0.9226
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.156
_refine_diff_density_min         -0.274
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         2292
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0481
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1455
_refine_ls_wR_factor_ref         0.1727
_reflns_number_gt                1563
_reflns_number_total             2292
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            cu3033.cif
_cod_data_source_block           II
_cod_original_cell_volume        2603.3(6)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2019116
_cod_database_fobs_code          2019116