Crystal structure of 2-{[(5-nitrothiophen-2-yl)methylidene]amino}phenol
Koçak, Figen; Tanak, Hasan; Ağar, Erbil; Doğan, Onur Erman; Özdemir, Namık; Acta Crystallographica Section E 71 (2015) o418–; doi:10.1107/S2056989015009202

data_2240765
_publ_section_title
;
 Crystal structure of 2-{[(5-nitrothiophen-2-yl)methylidene]amino}phenol
;
_journal_coeditor_code           HB7421
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o418
_journal_paper_doi               10.1107/S2056989015009202
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C11 H8 N2 O3 S'
_chemical_formula_moiety         'C11 H8 N2 O3 S'
_chemical_formula_sum            'C11 H8 N2 O3 S'
_chemical_formula_weight         248.25
_chemical_name_systematic
;
2-{[(5-Nitrothiophen-2-yl)methylidene]amino}phenol
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.566(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.642(5)
_cell_length_b                   7.043(5)
_cell_length_c                   14.535(5)
_cell_measurement_reflns_used    9881
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.03
_cell_measurement_theta_min      1.92
_cell_volume                     1087.3(10)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2002)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2002)
;
_computing_data_reduction
;
X-RED32 (Stoe & Cie, 2002)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1137
_diffrn_reflns_av_sigmaI/netI    0.1022
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7883
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    0.294
_exptl_absorpt_correction_T_max  0.9649
_exptl_absorpt_correction_T_min  0.8772
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
(X-RED32; Stoe & Cie, 2002)
;
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_description       prism
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.886
_refine_diff_density_min         -0.447
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         2254
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0635
_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^)+(0.0675P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0945
_refine_ls_wR_factor_ref         0.1004
_reflns_number_gt                1696
_reflns_number_total             2254
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7421sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2240765
_cod_database_fobs_code          2240765