2-Cyclohexyl-4-[(3,5-dimethylpiperidin-1-yl)methyl]-5-methylphenol
Duan, Gui-Yun; Guo, Feng-Guang; Xia, Cheng-Cai; Acta Crystallographica Section E 65 (2009) o456–; doi:10.1107/S1600536809001305

data_2221085
_publ_section_title
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 2-Cyclohexyl-4-[(3,5-dimethylpiperidin-1-yl)methyl]-5-methylphenol
;
_journal_coeditor_code           HG2466
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o456
_journal_paper_doi               10.1107/S1600536809001305
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C21 H33 N O'
_chemical_formula_moiety         'C21 H33 N O'
_chemical_formula_sum            'C21 H33 N O'
_chemical_formula_weight         315.48
_chemical_name_systematic
;
2-Cyclohexyl-4-[(3,5-dimethylpiperidin-1-yl)methyl]-5-methylphenol
;
_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                78.9690(10)
_cell_angle_beta                 69.3540(10)
_cell_angle_gamma                71.9510(10)
_cell_formula_units_Z            6
_cell_length_a                   12.0551(7)
_cell_length_b                   16.5513(10)
_cell_length_c                   16.7371(10)
_cell_measurement_reflns_used    4912
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      24.627
_cell_measurement_theta_min      2.545
_cell_volume                     2958.6(3)
_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)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0161
_diffrn_reflns_av_sigmaI/netI    0.0333
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15478
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.31
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.064
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.062
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1044
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1179P)^2^+0.8741P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1865
_refine_ls_wR_factor_ref         0.2193
_reflns_number_gt                6658
_reflns_number_total             10326
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2466.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
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_cod_database_code               2221085
_cod_database_fobs_code          2221085