5-Diethylamino-2-{(<i>E</i>)-[(3-iodophenyl)imino]methyl}phenol
Vesek, Hilal; Kazak, Canan; Ağar, Erbil; Gümüş, Sümeyye; Acta Crystallographica Section E 68 (2012) o1963–; doi:10.1107/S1600536812022556

data_2234901
_publ_section_title
;
 5-Diethylamino-2-{(<i>E</i>)-[(3-iodophenyl)imino]methyl}phenol
;
_journal_coeditor_code           BH2429
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1963
_journal_paper_doi               10.1107/S1600536812022556
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C17 H19 I N2 O'
_chemical_formula_moiety         'C17 H19 I N2 O'
_chemical_formula_sum            'C17 H19 I N2 O'
_chemical_formula_weight         394.24
_chemical_melting_point          394
_chemical_name_systematic
;
5-Diethylamino-2-{(<i>E</i>)-[(3-iodophenyl)imino]methyl}phenol
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.6999(6)
_cell_length_b                   15.248(2)
_cell_length_c                   16.1195(15)
_cell_measurement_reflns_used    8061
_cell_measurement_temperature    296
_cell_measurement_theta_max      28.11
_cell_measurement_theta_min      1.84
_cell_volume                     1646.8(3)
_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 (Spek, 2009)'
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       'rotation method'
_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  0.0487
_diffrn_reflns_av_sigmaI/netI    0.0952
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6072
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.0
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    1.945
_exptl_absorpt_correction_T_max  0.6033
_exptl_absorpt_correction_T_min  0.4514
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.571
_refine_diff_density_min         -0.631
_refine_ls_abs_structure_details 'Flack (1983), 1355 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.862
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3225
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.862
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0370
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0337P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0695
_refine_ls_wR_factor_ref         0.0735
_reflns_number_gt                2417
_reflns_number_total             3225
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2429.cif
_cod_data_source_block           I
_cod_original_cell_volume        1646.7(3)
_cod_database_code               2234901
_cod_database_fobs_code          2234901