Crystal structure of 2-{[(<i>E</i>)-(4-anilinophenyl)iminiumyl]methyl}-5-(diethylamino)phenolate
Faizi, Md. Serajul Haque; Ohui, Kateryna A.; Golenya, Irina A.; Acta Crystallographica Section E 71 (2015) 1433–1435; doi:10.1107/S2056989015019490

data_2241303
_publ_section_title
;
 Crystal structure of
 2-{[(<i>E</i>)-(4-anilinophenyl)iminiumyl]methyl}-5-(diethylamino)phenolate
;
_journal_coeditor_code           LH5793
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1433
_journal_page_last               1435
_journal_paper_doi               10.1107/S2056989015019490
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C23 H25 N3 O'
_chemical_formula_moiety         'C23 H25 N3 O'
_chemical_formula_sum            'C23 H25 N3 O'
_chemical_formula_weight         359.46
_chemical_melting_point          270
_chemical_name_common            DPIM
_chemical_name_systematic
;
2-{[(<i>E</i>)-(4-Anilinophenyl)iminiumyl]methyl}-5-(diethylamino)phenolate
;
_space_group_IT_number           14
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.560(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.0358(16)
_cell_length_b                   11.3851(8)
_cell_length_c                   9.4815(9)
_cell_measurement_reflns_used    2553
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.65
_cell_measurement_theta_min      2.65
_cell_volume                     1884.4(3)
_computing_cell_refinement
;
SAINT (Bruker, 2003)
;
_computing_data_collection
;
SMART (Bruker, 2003)
;
_computing_data_reduction
;
SAINT (Bruker, 2003)
;
_computing_molecular_graphics
;
DIAMOND (Brandenberg & Putz, 2006) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SIR97 (Altomare <i>et al.</i>, 1999)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       \w-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  0.0780
_diffrn_reflns_av_sigmaI/netI    0.0719
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            14768
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  0.9906
_exptl_absorpt_correction_T_min  0.9844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2004)
;
_exptl_crystal_colour            'dark yellow'
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.240
_refine_diff_density_min         -0.304
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3322
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0993
_refine_ls_R_factor_gt           0.0536
_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^)+(0.0763P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1143
_refine_ls_wR_factor_ref         0.1375
_reflns_number_gt                2186
_reflns_number_total             3322
_reflns_threshold_expression     I>2\s(I)'
_cod_data_source_file            lh5793sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2241303
_cod_database_fobs_code          2241303