2,4-Di-<i>tert</i>-butyl-6-({[(<i>R</i>)-1-phenylethyl]amino}methyl)phenol
Zhang, Fangqin; Zhang, Yongbin; Liu, Diansheng; IUCrData 1 (2016) x160205–; doi:10.1107/S2414314616002054

data_1542514
_publ_section_title
;
 2,4-Di-<i>tert</i>-butyl-6-({[(<i>R</i>)-1-phenylethyl]amino}methyl)phenol
;
_journal_coeditor_code           HB4018
_journal_issue                   2
_journal_name_full               IUCrData
_journal_page_first              x160205
_journal_paper_doi               10.1107/S2414314616002054
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C23 H33 N O'
_chemical_formula_moiety         'C23 H33 N O'
_chemical_formula_sum            'C23 H33 N O'
_chemical_formula_weight         339.50
_chemical_name_common
;
(3,5-Di-<i>tert</i>-butyl-2-hydroxybenzyl)[(<i>R</i>)-1-phenylethyl]amine
;
_chemical_name_systematic
;
2,4-Di-<i>tert</i>-butyl-6-({[(<i>R</i>)-1-phenylethyl]amino}methyl)phenol
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 95.051(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.588(2)
_cell_length_b                   16.582(5)
_cell_length_c                   19.448(7)
_cell_measurement_reflns_used    3352
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      20.565
_cell_measurement_theta_min      2.435
_cell_volume                     2116.3(12)
_computing_cell_refinement
;
SAINT (Bruker, 2000)
;
_computing_data_collection
;
SMART (Bruker, 2000)
;
_computing_data_reduction
;
SAINT (Bruker, 2000)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'phi and omega 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  0.0216
_diffrn_reflns_av_sigmaI/netI    0.0541
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            22485
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    0.064
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.066
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.280
_refine_diff_density_min         -0.175
_refine_ls_abs_structure_details none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         10187
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.1689
_refine_ls_R_factor_gt           0.0844
_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^)+(0.0500P)^2^+1.3036P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1694
_refine_ls_wR_factor_ref         0.2116
_reflns_number_gt                5160
_reflns_number_total             10187
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb4018sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 1542514.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1542514
_cod_database_fobs_code          1542514