2-Methyl-3-nitro-<i>N</i>-{(<i>E</i>)-[5-(4-nitrophenyl)furan-2-yl]methylidene}aniline
Pekdemir, Merve; Işık, Şamil; Gümüş, Sümeyye; Ağar, Erbil; Öztürk Yıldırım, Sema; Butcher, Ray J.; Acta Crystallographica Section E 68 (2012) o2630–; doi:10.1107/S1600536812033818

data_2236219
_publ_section_title
;
 2-Methyl-3-nitro-<i>N</i>-{(<i>E</i>)-[5-(4-nitrophenyl)furan-2-yl]methylidene}aniline
;
_journal_coeditor_code           GK2492
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2630
_journal_paper_doi               10.1107/S1600536812033818
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C18 H13 N3 O5'
_chemical_formula_moiety         'C18 H13 N3 O5'
_chemical_formula_sum            'C18 H13 N3 O5'
_chemical_formula_weight         351.31
_chemical_name_systematic
;
2-Methyl-3-nitro-<i>N</i>-{(<i>E</i>)-[5-(4-nitrophenyl)furan-
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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.529(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.9026(3)
_cell_length_b                   10.2798(3)
_cell_length_c                   14.2962(3)
_cell_measurement_reflns_used    3039
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      75.53
_cell_measurement_theta_min      3.15
_cell_volume                     1569.94(7)
_computing_cell_refinement
;
CrysAlis CCD (Oxford Diffraction, 2007)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2007)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2007)
;
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Oxford Diffraction Gemini-R'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_sigmaI/netI    0.0328
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6460
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         75.71
_diffrn_reflns_theta_min         4.14
_exptl_absorpt_coefficient_mu    0.934
_exptl_absorpt_correction_T_max  0.688
_exptl_absorpt_correction_T_min  0.671
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[CrysAlis RED (Oxford Diffraction, 2007), and Clark & Reid
(1995)]
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.308
_refine_diff_density_min         -0.234
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3171
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0423
_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^)+(0.0671P)^2^+0.3233P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1113
_refine_ls_wR_factor_ref         0.1178
_reflns_number_gt                2764
_reflns_number_total             3171
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            gk2492.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2236219
_cod_database_fobs_code          2236219