4-Methoxy-<i>N</i>-[(<i>E</i>)-(5-nitrothiophen-2-yl)methylidene]aniline
Akbal, Tufan; Ağar, Erbil; Gümüş, Sümeyye; Erdönmez, Ahmet; Acta Crystallographica Section E 68 (2012) o3026–; doi:10.1107/S1600536812034344

data_2236177
_publ_section_title
;
 4-Methoxy-<i>N</i>-[(<i>E</i>)-(5-nitrothiophen-2-yl)methylidene]aniline
;
_journal_coeditor_code           FB2260
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3026
_journal_paper_doi               10.1107/S1600536812034344
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C12 H10 N2 O3 S'
_chemical_formula_moiety         'C12 H10 N2 O3 S'
_chemical_formula_sum            'C12 H10 N2 O3 S'
_chemical_formula_weight         262.28
_chemical_melting_point_gt       414
_chemical_melting_point_lt       417
_chemical_name_systematic
;
4-Methoxy-<i>N</i>-[(<i>E</i>)-(5-nitrothiophen-2-yl)methylidene]aniline
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.012(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.5641(7)
_cell_length_b                   13.1441(5)
_cell_length_c                   7.7896(4)
_cell_measurement_reflns_used    20097
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      2.3
_cell_volume                     1236.50(11)
_computing_cell_refinement       '<i>X-AREA</i> (Stoe & Cie, 2002)'
_computing_data_collection       '<i>X-AREA</i> (Stoe & Cie, 2002)'
_computing_data_reduction        '<i>X-RED32</i> (Stoe & Cie, 2002)'
_computing_molecular_graphics    '<i>ORTEP-3</i> for Windows (Farrugia, 1997)'
_computing_publication_material
'<i>WinGX</i> (Farrugia, 1999) and <i>PLATON</i> (Spek, 2009)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution
'<i>WinGX</i> (Farrugia, 1997) and <i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       'w-scan rotation'
_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  0.0534
_diffrn_reflns_av_sigmaI/netI    0.0299
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            20097
_diffrn_reflns_theta_full        27.57
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         2.29
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.263
_exptl_absorpt_correction_T_max  0.938
_exptl_absorpt_correction_T_min  0.873
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(<i>X-RED32</i>; Stoe & Cie, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.690
_exptl_crystal_size_mid          0.513
_exptl_crystal_size_min          0.280
_refine_diff_density_max         0.293
_refine_diff_density_min         -0.221
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     '<i>SHELXL97</i> (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    39
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2841
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.151
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0466
_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^)+(0.0447P)^2^+0.3031P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1161
_refine_ls_wR_factor_ref         0.1247
_reflns_number_gt                2076
_reflns_number_total             2841
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fb2260.cif
_cod_data_source_block           I
_cod_original_cell_volume        1236.50(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2236177
_cod_database_fobs_code          2236177