(<i>E</i>)-1-[(3-Iodophenyl)iminomethyl]naphthalen-2-ol
Akbal, Tufan; Ağar Alaman, Ayşen; Gümüş, Sümeyye; Erdönmez, Ahmet; Acta Crystallographica Section E 68 (2012) o3027–; doi:10.1107/S1600536812036793

data_2236759
_publ_section_title
;
 (<i>E</i>)-1-[(3-Iodophenyl)iminomethyl]naphthalen-2-ol
;
_journal_coeditor_code           ZJ2093
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3027
_journal_paper_doi               10.1107/S1600536812036793
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C17 H12 I N O'
_chemical_formula_moiety         'C17 H12 I N O'
_chemical_formula_sum            'C17 H12 I N O'
_chemical_formula_weight         373.18
_chemical_melting_point_gt       410
_chemical_melting_point_lt       412
_chemical_name_systematic
;
(<i>E</i>)-1-[(3-Iodophenyl)iminomethyl]naphthalen-2-ol
;
_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                 107.269(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   32.059(3)
_cell_length_b                   4.8392(3)
_cell_length_c                   19.2682(16)
_cell_measurement_reflns_used    9569
_cell_measurement_temperature    296
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      1.3
_cell_volume                     2854.5(4)
_computing_cell_refinement       '<i>X-AREA</i> (Stoe & Cie, 2002)'
_computing_data_collection       '<i>X-AREA</i> (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    '<i>ORTEP-3</i> for Windows (Farrugia, 1997)'
_computing_publication_material
'<i>WinGX</i> (Farrugia, 1999) and <i>PLATON</i> (Spek, 2009)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution
'<i>WinGX</i> (Farrugia, 1997) and <i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       'w-scan rotation'
_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  0.0558
_diffrn_reflns_av_sigmaI/netI    0.0528
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            9569
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         1.33
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.238
_exptl_absorpt_correction_T_max  0.9246
_exptl_absorpt_correction_T_min  0.7931
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(<i>X-RED32</i>; Stoe & Cie, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.737
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.869
_refine_diff_density_min         -0.568
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     '<i>SHELXL97</i> (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   0.928
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2781
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.928
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0422
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0405P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0819
_refine_ls_wR_factor_ref         0.0943
_reflns_number_gt                1607
_reflns_number_total             2781
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            zj2093.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2236759
_cod_database_fobs_code          2236759