2,4-Di-<i>tert</i>-butyl-6-({[2-(dimethylamino)ethyl](2-hydroxybenzyl)amino}methyl)phenol
Spaleniak, Grzegorz P.; Bisz, Elwira; Białek, Marzena; Zarychta, Bartosz; Acta Crystallographica Section E 70 (2014) o678–; doi:10.1107/S1600536814010241

data_2239551
_publ_section_title
;
 2,4-Di-<i>tert</i>-butyl-6-({[2-(dimethylamino)ethyl](2-hydroxybenzyl)amino}methyl)phenol
;
_journal_coeditor_code           BT6979
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o678
_journal_paper_doi               10.1107/S1600536814010241
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C26 H40 N2 O2'
_chemical_formula_moiety         'C26 H40 N2 O2'
_chemical_formula_sum            'C26 H40 N2 O2'
_chemical_formula_weight         412.60
_chemical_name_common            Diaminebis(phenolate)
_chemical_name_systematic
2,4-Di-<i>tert</i>-butyl-6-({[2-(dimethylamino)ethyl](2-hydroxybenzyl)amino}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-2013
_cell_angle_alpha                90
_cell_angle_beta                 96.377(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.3002(7)
_cell_length_b                   13.3758(7)
_cell_length_c                   15.5662(9)
_cell_measurement_reflns_used    17015
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      26.000
_cell_measurement_theta_min      3.042
_cell_volume                     2545.2(2)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2008)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector_area_resol_mean 10.4508
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       '4-circle kappa geometry goniometer'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur'
_diffrn_measurement_method       \w--scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17015
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         3.042
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.077
_exptl_crystal_description       cubic
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.35
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_refine_diff_density_min         -0.184
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         4964
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.778
_refine_ls_R_factor_all          0.1070
_refine_ls_R_factor_gt           0.0438
_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^)+(0.0474P)^2^] where P=(Fo^2^+2Fc^2^)/3'
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_refine_ls_wR_factor_ref         0.0989
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_reflns_threshold_expression     I>2\s(I)
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