Crystal structure of (E)-4-nitro-2-((2-phenoxyphenylimino)methyl)phenol, C19H14N2O4
Köysal, Yavuz; Bülbül, Hakan; Kantar, Esen Nur; Coşkun, Emine; Şahin, Songül; Dege, Necmi; Zeitschrift für Kristallographie - New Crystal Structures 232 (2017) 9–10; doi:10.1515/ncrs-2016-0102

data_8106413
_publ_section_title
;
 Crystal structure of (E)-4-nitro-2-((2-phenoxyphenylimino)methyl)phenol,
 C19H14N2O4
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              9
_journal_page_last               10
_journal_paper_doi               10.1515/ncrs-2016-0102
_journal_volume                  232
_journal_year                    2017
_chemical_formula_moiety         'C19 H14 N2 O4'
_chemical_formula_sum            'C19 H14 N2 O4'
_chemical_formula_weight         334.32
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 94.403(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.8219(12)
_cell_length_b                   6.1210(4)
_cell_length_c                   22.356(2)
_cell_measurement_reflns_used    8181
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.25
_cell_measurement_theta_min      1.73
_cell_volume                     1612.9(2)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA [8]'
_computing_data_reduction        'X-RED32 [8]'
_computing_molecular_graphics    'ORTEP-3 for Windows [10]'
_computing_publication_material  'WinGX [11]'
_computing_structure_refinement  'SHELXL-97 [9]'
_computing_structure_solution    'SHELXS97 [9]'
_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 2'
_diffrn_measurement_method       'w scan'
_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  0.0953
_diffrn_reflns_av_sigmaI/netI    0.1072
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            11984
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.73
_diffrn_standards_decay_%        'not measured'
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_T_max  0.9944
_exptl_absorpt_correction_T_min  0.9766
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-RED [8]'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.750
_exptl_crystal_size_mid          0.313
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.124
_refine_diff_density_min         -0.121
_refine_diff_density_rms         0.031
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.857
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         3354
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.858
_refine_ls_R_factor_all          0.1662
_refine_ls_R_factor_gt           0.0545
_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^)+(0.0240P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0717
_refine_ls_wR_factor_ref         0.0938
_reflns_number_gt                1390
_reflns_number_total             3354
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2016-0102_suppl.cif
_cod_data_source_block           yua61(NECMI59)
_cod_original_cell_volume        1612.9(3)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               8106413