4,6-Di-<i>tert</i>-butyl-2-({[4-(diethylamino)phenyl]imino}methyl)phenol
Rani, C. Vidya; Mitu, L.; Chakkaravarthi, G.; Rajagopal, G.; IUCrData 2 (2017) x170572–; doi:10.1107/S2414314617005727

data_1546690
_publ_section_title
;
 4,6-Di-<i>tert</i>-butyl-2-({[4-(diethylamino)phenyl]imino}methyl)phenol
;
_journal_coeditor_code           VM4022
_journal_issue                   4
_journal_name_full               IUCrData
_journal_page_first              x170572
_journal_paper_doi               10.1107/S2414314617005727
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C25 H36 N2 O'
_chemical_formula_moiety         'C25 H36 N2 O'
_chemical_formula_sum            'C25 H36 N2 O'
_chemical_formula_weight         380.56
_chemical_name_systematic
;
4,6-Di-<i>tert</i>-butyl-2-({[4-(diethylamino)phenyl]imino}methyl)phenol
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/4
_cell_angle_alpha                90
_cell_angle_beta                 117.320(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.9303(15)
_cell_length_b                   15.572(3)
_cell_length_c                   9.4824(16)
_cell_measurement_reflns_used    3084
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      20.51
_cell_measurement_theta_min      2.42
_cell_volume                     1171.6(4)
_computing_cell_refinement
;
SAINT (Bruker, 2004)
;
_computing_data_collection
;
APEX2 (Bruker, 2004)
;
_computing_data_reduction
;
SAINT (Bruker, 2004)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
SHELXL2016 (Sheldrick, 2015) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w and \f scan'
_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  0.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8432
_diffrn_reflns_theta_full        22.917
_diffrn_reflns_theta_max         22.9
_diffrn_reflns_theta_min         2.418
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_T_max  0.9839
_exptl_absorpt_correction_T_min  0.9207
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.079
_exptl_crystal_description       block
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.240
_refine_diff_density_max         0.204
_refine_diff_density_min         -0.221
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         8432
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0619
_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^)+(0.0973P)^2^+0.2985P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1678
_refine_ls_wR_factor_ref         0.1893
_reflns_number_gt                6509
_reflns_number_total             8432
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            vm4022sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1171.6(3)
_cod_database_code               1546690
_cod_database_fobs_code          1546690
_shelx_estimated_absorpt_t_min   0.981
_shelx_estimated_absorpt_t_max   0.985
_shelx_hkl_checksum              70114
_shelx_res_checksum              23739