4,6-Di-<i>tert</i>-butyl-2-{(<i>E</i>)-[4-(dimethylamino)phenylimino]methyl}phenol
Rani, C. Vidya; Mitu, L.; Chakkaravarthi, G.; Rajagopal, G.; IUCrData 2 (2017) x170396–; doi:10.1107/S2414314617003960

data_1545586
_publ_section_title
;
 4,6-Di-<i>tert</i>-butyl-2-{(<i>E</i>)-[4-(dimethylamino)phenylimino]methyl}phenol
;
_journal_coeditor_code           VM4021
_journal_issue                   3
_journal_name_full               IUCrData
_journal_page_first              x170396
_journal_paper_doi               10.1107/S2414314617003960
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C23 H32 N2 O'
_chemical_formula_moiety         'C23 H32 N2 O'
_chemical_formula_sum            'C23 H32 N2 O'
_chemical_formula_weight         352.50
_chemical_name_systematic
4,6-Di-<i>tert</i>-butyl-2-{(<i>E</i>)-[4-(dimethylamino)phenylimino]methyl}phenol
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/4
_cell_angle_alpha                90
_cell_angle_beta                 90.247(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.8029(15)
_cell_length_b                   9.9908(7)
_cell_length_c                   9.3304(6)
_cell_measurement_reflns_used    5165
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      22.4
_cell_measurement_theta_min      2.4
_cell_volume                     2125.6(2)
_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
;
<i>SHELXL2016/4</i> (Sheldrick, 2015) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
<i>SHELXL2016/4</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (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 APEXII CCD'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            35692
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.920
_diffrn_reflns_theta_min         2.226
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_T_max  0.9802
_exptl_absorpt_correction_T_min  0.9169
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.102
_exptl_crystal_description       block
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.240
_refine_diff_density_max         0.482
_refine_diff_density_min         -0.395
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         4143
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.1077
_refine_ls_R_factor_gt           0.0696
_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^)+(0.0826P)^2^+1.5721P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1808
_refine_ls_wR_factor_ref         0.2145
_reflns_number_gt                2643
_reflns_number_total             4143
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            vm4021sup1.cif
_cod_data_source_block           I
_cod_database_code               1545586
_cod_database_fobs_code          1545586
_shelx_estimated_absorpt_t_min   0.978
_shelx_estimated_absorpt_t_max   0.984
_shelx_hkl_checksum              9237
_shelx_res_checksum              66871