Crystal structure of 5-diethylamino-2-({[4-(diethylamino)phenyl]imino}methyl)phenol
Rani, C. Vidya; Chakkaravarthi, G.; Gandhi, N. Indra; Rajagopal, G.; Acta Crystallographica Section E 71 (2015) o712–o713; doi:10.1107/S205698901501645X

data_2241130
_publ_section_title
;
 Crystal structure of
 5-diethylamino-2-({[4-(diethylamino)phenyl]imino}methyl)phenol
;
_journal_coeditor_code           RK2432
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o712
_journal_page_last               o713
_journal_paper_doi               10.1107/S205698901501645X
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C21 H29 N3 O'
_chemical_formula_moiety         'C21 H29 N3 O'
_chemical_formula_sum            'C21 H29 N3 O'
_chemical_formula_weight         339.47
_chemical_name_systematic
;
5-Diethylamino-2-({[4-(diethylamino)phenyl]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                   8.1986(4)
_cell_length_b                   9.7128(4)
_cell_length_c                   24.4172(12)
_cell_measurement_reflns_used    7089
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      2.5
_cell_volume                     1944.37(16)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2004)
;
_computing_data_collection
;
<i>APEX2</i> (Bruker, 2004)
;
_computing_data_reduction
;
<i>SAINT</i> (Bruker, 2004)
;
_computing_molecular_graphics
;
<i>PLATON</i> (Spek, 2009)
;
_computing_publication_material
;
<i>SHELXL97</i> (Sheldrick, 2008) and <i>PLATON</i> (Spek, 2009)
;
_computing_structure_refinement
;
<i>SHELXL97</i> (Sheldrick, 2008)
;
_computing_structure_solution
;
<i>SHELXS97</i> (Sheldrick, 2008)
;
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Kappa APEX II CCD'
_diffrn_measurement_method       '\w and \f scans'
_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  0.0459
_diffrn_reflns_av_sigmaI/netI    0.0324
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            29557
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.26
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.9829
_exptl_absorpt_correction_T_min  0.9801
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Sheldrick, 1996)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.203
_refine_ls_abs_structure_details
;
Flack (1983), 1466 Friedel pairs
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         3556
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.1229
_refine_ls_R_factor_gt           0.0638
_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^)+(0.0727P)^2^+1.5032P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1630
_refine_ls_wR_factor_ref         0.2047
_reflns_number_gt                2130
_reflns_number_total             3556
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rk2432sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1944.38(16)
_cod_database_code               2241130
_cod_database_fobs_code          2241130