(<i>E</i>)-2-{[(2-Aminopyridin-3-yl)imino]methyl}-4,6-di-<i>tert</i>-butylphenol
Carreño, Alexander; Ladeira, Sonia; Castel, Annie; Vega, Andres; Chavez, Ivonne; Acta Crystallographica Section E 68 (2012) o2507–o2508; doi:10.1107/S1600536812032060

data_2236038
_publ_section_title
;
 (<i>E</i>)-2-{[(2-Aminopyridin-3-yl)imino]methyl}-4,6-di-<i>tert</i>-butylphenol
;
_journal_coeditor_code           YK2062
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2507
_journal_page_last               o2508
_journal_paper_doi               10.1107/S1600536812032060
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C20 H27 N3 O'
_chemical_formula_moiety         'C20 H27 N3 O'
_chemical_formula_sum            'C20 H27 N3 O'
_chemical_formula_weight         325.45
_chemical_name_systematic
;
(<i>E</i>)-2-{[(2-Aminopyridin-3-yl)imino]methyl}-4,6-di-<i>tert</i>-
butylphenol
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 101.268(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.8457(12)
_cell_length_b                   10.6227(8)
_cell_length_c                   10.4817(6)
_cell_measurement_reflns_used    4180
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      24.18
_cell_measurement_theta_min      2.28
_cell_volume                     1839.5(2)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Kappa APEXII Quazar area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0631
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            29076
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         3.12
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.9971
_exptl_absorpt_correction_T_min  0.9572
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.261
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         4532
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0969
_refine_ls_R_factor_gt           0.054
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0793P)^2^+0.3155P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1383
_refine_ls_wR_factor_ref         0.1598
_reflns_number_gt                2875
_reflns_number_total             4532
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            yk2062.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2236038
_cod_database_fobs_code          2236038