(<i>E</i>)-2-{[(Furan-2-ylmethyl)imino]methyl}-4-nitrophenol
Hijji, Yousef; Azemati, Samira; Butcher, Ray J.; Jasinski, Jerry P.; Acta Crystallographica Section E 70 (2014) o451–o452; doi:10.1107/S1600536814005583

data_2239213
_publ_section_title
;
 (<i>E</i>)-2-{[(Furan-2-ylmethyl)imino]methyl}-4-nitrophenol
;
_journal_coeditor_code           LH5694
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o451
_journal_page_last               o452
_journal_paper_doi               10.1107/S1600536814005583
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C12 H10 N2 O4'
_chemical_formula_moiety         'C12 H10 N2 O4'
_chemical_formula_sum            'C12 H10 N2 O4'
_chemical_formula_weight         246.22
_chemical_name_systematic
;
(<i>E</i>)-2-{[(Furan-2-ylmethyl)imino]methyl}-4-nitrophenol
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                98.901(9)
_cell_angle_beta                 92.040(10)
_cell_angle_gamma                91.690(10)
_cell_formula_units_Z            2
_cell_length_a                   5.4427(7)
_cell_length_b                   8.2488(10)
_cell_length_c                   12.4701(14)
_cell_measurement_reflns_used    2639
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      75.4450
_cell_measurement_theta_min      3.5917
_cell_volume                     552.41(12)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2012)
;
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL2013 (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 0.997
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Agilent Xcalibur (Ruby, Gemini)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0189
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3400
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         75.594
_diffrn_reflns_theta_min         3.590
_exptl_absorpt_coefficient_mu    0.958
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91147
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2012)
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             256
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.317
_refine_diff_density_min         -0.274
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         2210
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0764P)^2^+0.0922P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1184
_refine_ls_wR_factor_ref         0.1220
_reflns_number_gt                2047
_reflns_number_total             2210
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5694sup1.cif
_cod_data_source_block           I
_cod_database_code               2239213
_cod_database_fobs_code          2239213
_shelx_hkl_checksum              44383
_shelx_res_checksum              62282
_shelxl_version_number           .2013