2-[(4-Methoxy-2-nitrophenyl)iminomethyl]phenol
Khalaji, Aliakbar Dehno; Nikookar, Mahsa; Fejfarová, Karla; Dušek, Michal; Acta Crystallographica Section E 68 (2012) o2445–o2446; doi:10.1107/S1600536812031212

data_2235798
_publ_section_title
;
 2-[(4-Methoxy-2-nitrophenyl)iminomethyl]phenol
;
_journal_coeditor_code           FK2064
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2445
_journal_page_last               o2446
_journal_paper_doi               10.1107/S1600536812031212
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C14 H12 N2 O4'
_chemical_formula_moiety         'C14 H12 N2 O4'
_chemical_formula_sum            'C14 H12 N2 O4'
_chemical_formula_weight         272.3
_chemical_name_systematic
;
2-[(4-Methoxy-2-nitrophenyl)iminomethyl]phenol
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.817(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.8655(2)
_cell_length_b                   21.0838(5)
_cell_length_c                   7.0741(5)
_cell_measurement_reflns_used    12919
_cell_measurement_temperature    120.00
_cell_measurement_theta_max      67.59
_cell_measurement_theta_min      3.35
_cell_volume                     2515.22(19)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2012)
;
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'JANA2006 (Pet\<r\'i\<cek <i>et al.</i>, 2006)'
_computing_structure_refinement  'JANA2006 (Pet\<r\'i\<cek <i>et al.</i>, 2006)'
_computing_structure_solution    'SIR2002 (Burla <i>et al.</i>, 2003)'
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 10.3784
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type
'Agilent Xcalibur diffractometer with an Atlas (Gemini ultra Cu) detector'
_diffrn_measurement_method
'Rotation method data acquisition using \w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_sigmaI/netI    0.0227
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            19454
_diffrn_reflns_reduction_process
;
Integration of the CCD images was done by program CrysAlis PRO
(Agilent, 2012). The same program was used for indexing of the
crystal shape and absorption correction.
;
_diffrn_reflns_theta_full        67.13
_diffrn_reflns_theta_max         67.13
_diffrn_reflns_theta_min         3.36
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.9
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2012)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.4375
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.248
_exptl_crystal_size_mid          0.198
_exptl_crystal_size_min          0.161
_refine_diff_density_max         0.15
_refine_diff_density_min         -0.12
_refine_ls_abs_structure_details 'Flack (1983), 2778 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.06(15)
_refine_ls_extinction_coef       23(3)
_refine_ls_extinction_method
'Becker & Coppens (1974), B-C type 1 Lorentzian isotropic'
_refine_ls_goodness_of_fit_ref   1.38
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    181
_refine_ls_number_parameters     735
_refine_ls_number_reflns         7375
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          0.0397
_refine_ls_shift/su_mean         0.0026
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0016I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0837
_refine_ls_wR_factor_ref         0.0867
_reflns_number_gt                6684
_reflns_number_total             7375
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            fk2064.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2235798
_cod_database_fobs_code          2235798