(<i>E</i>)-2-[(2-Aminophenyl)iminomethyl]-4,6-di-<i>tert</i>-butylphenol
Ding, Liqin; Lü, Xingqiang; Zhao, Shunsheng; Zhu, Yuqin; Acta Crystallographica Section E 68 (2012) o2942–; doi:10.1107/S1600536812038615

data_2236500
_publ_section_title
;
 (<i>E</i>)-2-[(2-Aminophenyl)iminomethyl]-4,6-di-<i>tert</i>-butylphenol
;
_journal_coeditor_code           NC2289
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2942
_journal_paper_doi               10.1107/S1600536812038615
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C21 H28 N2 O'
_chemical_formula_moiety         'C21 H28 N2 O'
_chemical_formula_sum            'C21 H28 N2 O'
_chemical_formula_weight         324.45
_chemical_name_systematic
;
(<i>E</i>)-2-[(2-Aminophenyl)iminomethyl]-4,6-di-<i>tert</i>-butylphenol
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.928(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.898(5)
_cell_length_b                   6.230(3)
_cell_length_c                   15.095(8)
_cell_measurement_reflns_used    2451
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.55
_cell_measurement_theta_min      1.91
_cell_volume                     969.5(8)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008) and local programs'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART 1K CCD area-detector'
_diffrn_measurement_method       'thin-slice \w'
_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  0.0254
_diffrn_reflns_av_sigmaI/netI    0.0289
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3718
_diffrn_reflns_theta_full        22.19
_diffrn_reflns_theta_max         22.19
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.111
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       stick
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.224
_refine_diff_density_min         -0.149
_refine_ls_extinction_coef       0.018(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         1357
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0481
_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
'calc w=1/[\s^2^(Fo^2^)+(0.0864P)^2^+0.0703P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1232
_refine_ls_wR_factor_ref         0.1285
_reflns_number_gt                1224
_reflns_number_total             1357
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            nc2289.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2236500
_cod_database_fobs_code          2236500