(<i>E</i>)-<i>N</i>,<i>N</i>-Diethyl-4-{[(4-meth-oxy-phen-yl)imino]-meth-yl}aniline: crystal structure, Hirshfeld surface analysis and energy framework.
Subashini, A.; Kumaravel, R.; Tharmalingam, B.; Ramamurthi, K.; Crochet, Aurélien; Stoeckli-Evans, Helen; Acta crystallographica. Section E, Crystallographic communications 80 (2024) 201–206; doi:10.1107/S2056989024000574

data_2312399
_publ_section_title
;
 (<i>E</i>)-<i>N</i>,<i>N</i>-Diethyl-4-{[(4-meth-oxy-phen-yl)imino]-meth-yl}aniline:
 crystal structure, Hirshfeld surface analysis and energy framework.
;
_journal_issue                   'Pt 2'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              201
_journal_page_last               206
_journal_paper_doi               10.1107/S2056989024000574
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          'C18 H22 N2 O'
_chemical_formula_moiety         'C18 H22 N2 O'
_chemical_formula_sum            'C18 H22 N2 O'
_chemical_formula_weight         282.37
_chemical_name_systematic
;
(<i>E</i>)-<i>N</i>,<i>N</i>-Diethyl-4-{[(4-methoxyphenyl)imino]methyl}aniline
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                78.991(6)
_cell_angle_beta                 71.009(6)
_cell_angle_gamma                74.174(6)
_cell_formula_units_Z            2
_cell_length_a                   8.3830(7)
_cell_length_b                   9.2872(7)
_cell_length_c                   11.2981(9)
_cell_measurement_reflns_used    8317
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      26.62
_cell_measurement_theta_min      1.92
_cell_volume                     795.14(12)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2018)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2018)
;
_computing_data_reduction
;
X-RED32 (Stoe & Cie, 2018) and X-AREA LANA (Stoe & Cie, 2018)
;
_computing_molecular_graphics
;
PLATON (Spek, 2020) and Mercury (Macrae <i>et al.</i>,  2020)
;
_computing_publication_material
;
SHELXL2018 (Sheldrick, 2015b), PLATON (Spek, 2020) and
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      250(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method, \w scans'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_unetI/netI     0.0210
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11520
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.240
_diffrn_reflns_theta_min         1.918
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.000
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.9894
_exptl_absorpt_correction_T_min  0.6971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[<i>X-RED32</i> (Stoe & Cie, 2018) and
<i>X-AREA LANA</i> (Stoe & Cie, 2018)]
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_description       prism
_exptl_crystal_F_000             304
_exptl_crystal_size_max          0.680
_exptl_crystal_size_mid          0.470
_exptl_crystal_size_min          0.280
_refine_diff_density_max         0.113
_refine_diff_density_min         -0.104
_refine_ls_extinction_coef       0.060(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
(SHELXL2018; Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         3183
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0352
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0477P)^2^+0.0760P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0924
_refine_ls_wR_factor_ref         0.0999
_reflns_number_gt                2453
_reflns_number_total             3183
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb8091.cif
_cod_data_source_block           I
_cod_database_code               2312399
_shelx_estimated_absorpt_t_min   0.952
_shelx_estimated_absorpt_t_max   0.980
_shelx_hkl_checksum              52629
_shelx_res_checksum              92315