2-<i>tert</i>-Butyl-6-(cyclohexyliminomethyl)-4-methoxyphenol
Jamjah, Roghayieh; Nekoomanesh, Mehdi; Pourjafar, Tayebeh; Zohuri, Gholam Hossein; Afshartaromi, Faramarz; Notash, Behrouz; Acta Crystallographica Section E 67 (2011) o1775–o1776; doi:10.1107/S1600536811023385

data_2230932
_publ_section_title
;
 2-<i>tert</i>-Butyl-6-(cyclohexyliminomethyl)-4-methoxyphenol
;
_journal_coeditor_code           XU5239
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1775
_journal_page_last               o1776
_journal_paper_doi               10.1107/S1600536811023385
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C18 H27 N O2'
_chemical_formula_moiety         'C18 H27 N O2'
_chemical_formula_sum            'C18 H27 N O2'
_chemical_formula_weight         289.41
_chemical_name_systematic
;
2-<i>tert</i>-Butyl-6-(cyclohexyliminomethyl)-4-methoxyphenol
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                111.37(3)
_cell_angle_beta                 108.31(3)
_cell_angle_gamma                92.46(3)
_cell_formula_units_Z            4
_cell_length_a                   10.388(2)
_cell_length_b                   13.325(3)
_cell_length_c                   13.766(3)
_cell_measurement_reflns_used    8861
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.20
_cell_measurement_theta_min      2.18
_cell_volume                     1657.7(8)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2005)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2005)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2005)'
_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      120(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       'rotation method'
_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  0.0950
_diffrn_reflns_av_sigmaI/netI    0.0737
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18474
_diffrn_reflns_theta_full        29.20
_diffrn_reflns_theta_max         29.20
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.590
_refine_diff_density_min         -0.513
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     395
_refine_ls_number_reflns         8861
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0587
_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^)+(0.1285P)^2^+0.3083P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1702
_refine_ls_wR_factor_ref         0.2087
_reflns_number_gt                6731
_reflns_number_total             8861
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu5239.cif
_cod_data_source_block           I
_cod_original_cell_volume        1657.8(8)
_cod_database_code               2230932
_cod_database_fobs_code          2230932