Crystal structure of (E)-3-((naphthalen-1-ylimino)methyl)-4-nitrophenol, C17H12N2O3
Bülbül, Hakan; Köysal, Yavuz; Macit, Mustafa; Yaman, Rukiye; Dege, Necmi; Zeitschrift für Kristallographie - New Crystal Structures 232 (2017) 135–136; doi:10.1515/ncrs-2016-0191

data_8106458
_publ_section_title
;
 Crystal structure of (E)-3-((naphthalen-1-ylimino)methyl)-4-nitrophenol,
 C17H12N2O3
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              135
_journal_page_last               136
_journal_paper_doi               10.1515/ncrs-2016-0191
_journal_volume                  232
_journal_year                    2017
_chemical_formula_moiety         'C17 H12 N2 O3'
_chemical_formula_sum            'C17 H12 N2 O3'
_chemical_formula_weight         292.29
_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                 108.200(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.2641(5)
_cell_length_b                   12.3968(6)
_cell_length_c                   16.1786(13)
_cell_measurement_reflns_used    8239
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.99
_cell_measurement_theta_min      1.64
_cell_volume                     1384.02(17)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA [10]'
_computing_data_reduction        'X-RED32 [10]'
_computing_molecular_graphics    'ORTEP-3 for Windows [12]'
_computing_publication_material  'WinGX [13]'
_computing_structure_refinement  'SHELXL-97 [11]'
_computing_structure_solution    'SHELXS97 [11]'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.1428
_diffrn_reflns_av_sigmaI/netI    0.1384
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8884
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         2.11
_diffrn_standards_decay_%        'not measured'
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_T_max  0.9959
_exptl_absorpt_correction_T_min  0.9679
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-RED [10]'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.419
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3177
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1635
_refine_ls_R_factor_gt           0.0905
_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^)+(0.0818P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1587
_refine_ls_wR_factor_ref         0.1928
_reflns_number_gt                1601
_reflns_number_total             3177
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2016-0191_suppl.cif
_cod_data_source_block           necmi150
_cod_original_cell_volume        1384.02(16)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               8106458