1-[(<i>E</i>)-(2-Phenoxyanilino)methylene]naphthalen-2(1<i>H</i>)-one
Temel, Ersin; Ağar, Erbil; Büyükgüngör, Orhan; Acta Crystallographica Section E 66 (2010) o1131–; doi:10.1107/S1600536810013851

data_2225973
_publ_section_title
;
 1-[(<i>E</i>)-(2-Phenoxyanilino)methylene]naphthalen-2(1<i>H</i>)-one
;
_journal_coeditor_code           SI2256
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1131
_journal_paper_doi               10.1107/S1600536810013851
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C23 H17 N O2'
_chemical_formula_moiety         'C23 H17 N O2'
_chemical_formula_sum            'C23 H17 N O2'
_chemical_formula_weight         339.38
_chemical_melting_point_gt       411
_chemical_melting_point_lt       413
_chemical_name_systematic
;
1-[(<i>E</i>)-(2-Phenoxyanilino)methylene]naphthalen-2(1<i>H</i>)-one
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 101.175(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.6428(11)
_cell_length_b                   5.6297(3)
_cell_length_c                   42.602(3)
_cell_measurement_reflns_used    2565
_cell_measurement_temperature    296
_cell_measurement_theta_max      24.12
_cell_measurement_theta_min      2.81
_cell_volume                     3445.3(4)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Stoe IPDSII'
_diffrn_measurement_method       rotation
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2117
_diffrn_reflns_av_sigmaI/netI    0.1349
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            11832
_diffrn_reflns_theta_full        23.64
_diffrn_reflns_theta_max         23.64
_diffrn_reflns_theta_min         2.81
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.9961
_exptl_absorpt_correction_T_min  0.9601
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED; Stoe & Cie, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'long prismatic rod'
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.340
_exptl_crystal_size_min          0.233
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.388
_refine_ls_extinction_coef       0.0045(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         2565
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.1507
_refine_ls_R_factor_gt           0.1149
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1935P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3082
_refine_ls_wR_factor_ref         0.3309
_reflns_number_gt                1522
_reflns_number_total             2565
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            si2256.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2225973
_cod_database_fobs_code          2225973