#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200321.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2200321
loop_
_publ_author_name
'Xu Deng'
'Ya-Mei Guo'
'Miao Du'
'Ya-Yin Fang'
_publ_section_title
;
2-tert-Butyl-4-methyl-6-(4-piperidylmethyl)phenol
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              o488
_journal_page_last               o489
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C17 H27 N O'
_chemical_formula_moiety         'C17 H27 N O'
_chemical_formula_sum            'C17 H27 N O'
_chemical_formula_weight         261.40
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                97.391(6)
_cell_angle_beta                 97.498(6)
_cell_angle_gamma                100.559(7)
_cell_formula_units_Z            2
_cell_length_a                   6.2854(19)
_cell_length_b                   8.626(3)
_cell_length_c                   15.318(5)
_cell_measurement_temperature    293(2)
_cell_volume                     799.5(4)
_exptl_crystal_density_diffrn    1.086
_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 
;
_cod_database_code               2200321
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
N1 -.0386(4) .3200(3) .16721(17) .0448(7) Uani d . 1 . . N
O1 .2393(3) .5997(2) .21525(14) .0541(7) Uani d . 1 . . O
H1A .1197 .5412 .1958 .081 Uiso calc R 1 . . H
C1 .0702(5) .2173(4) .1130(2) .0519(9) Uani d . 1 . . C
H1B .0198 .1071 .1202 .062 Uiso calc R 1 . . H
H1C .2270 .2456 .1333 .062 Uiso calc R 1 . . H
C2 .0232(5) .2334(4) .0156(2) .0619(10) Uani d . 1 . . C
H2A .0923 .1605 -.0191 .074 Uiso calc R 1 . . H
H2B .0857 .3412 .0078 .074 Uiso calc R 1 . . H
C3 -.2215(5) .1971(5) -.0183(2) .0692(11) Uani d . 1 . . C
H3A -.2479 .2208 -.0785 .083 Uiso calc R 1 . . H
H3B -.2809 .0847 -.0195 .083 Uiso calc R 1 . . H
C4 -.3338(5) .2974(5) .0424(2) .0692(11) Uani d . 1 . . C
H4A -.2904 .4088 .0361 .083 Uiso calc R 1 . . H
H4B -.4913 .2658 .0243 .083 Uiso calc R 1 . . H
C5 -.2765(5) .2791(4) .1390(2) .0589(10) Uani d . 1 . . C
H5A -.3457 .3485 .1761 .071 Uiso calc R 1 . . H
H5B -.3316 .1699 .1466 .071 Uiso calc R 1 . . H
C6 .0165(5) .3119(4) .2623(2) .0502(9) Uani d . 1 . . C
H6A -.0109 .2009 .2707 .060 Uiso calc R 1 . . H
H6B -.0792 .3650 .2949 .060 Uiso calc R 1 . . H
C7 .2521(5) .3879(4) .3008(2) .0400(8) Uani d . 1 . . C
C8 .3497(5) .5335(4) .2794(2) .0412(8) Uani d . 1 . . C
C9 .5594(5) .6144(4) .32101(19) .0410(8) Uani d . 1 . . C
C10 .6646(5) .5395(4) .3834(2) .0448(9) Uani d . 1 . . C
H10A .8031 .5914 .4129 .054 Uiso calc R 1 . . H
C11 .5767(5) .3919(4) .40477(19) .0424(8) Uani d . 1 . . C
C12 .3690(5) .3189(4) .3625(2) .0470(9) Uani d . 1 . . C
H12A .3054 .2204 .3758 .056 Uiso calc R 1 . . H
C13 .7032(5) .3160(4) .4718(2) .0651(11) Uani d . 1 . . C
H13A .6169 .2151 .4779 .098 Uiso calc R 1 . . H
H13B .7364 .3848 .5283 .098 Uiso calc R 1 . . H
H13C .8372 .2996 .4518 .098 Uiso calc R 1 . . H
C14 .6678(5) .7764(4) .2997(2) .0471(9) Uani d . 1 . . C
C15 .8877(6) .8454(4) .3604(2) .0823(13) Uani d . 1 . . C
H15A .9841 .7717 .3540 .123 Uiso calc R 1 . . H
H15B .8642 .8628 .4213 .123 Uiso calc R 1 . . H
H15C .9525 .9450 .3440 .123 Uiso calc R 1 . . H
C16 .7130(5) .7574(4) .2037(2) .0677(11) Uani d . 1 . . C
H16A .5778 .7155 .1638 .102 Uiso calc R 1 . . H
H16B .8113 .6852 .1967 .102 Uiso calc R 1 . . H
H16C .7783 .8595 .1904 .102 Uiso calc R 1 . . H
C17 .5191(5) .8979(4) .3124(2) .0701(11) Uani d . 1 . . C
H17A .3806 .8586 .2743 .105 Uiso calc R 1 . . H
H17B .5876 .9978 .2974 .105 Uiso calc R 1 . . H
H17C .4962 .9132 .3734 .105 Uiso calc R 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
N1 .0307(16) .0490(18) .0523(18) .0066(13) .0065(12) .0013(13)
O1 .0441(14) .0503(15) .0651(16) .0051(12) -.0010(11) .0152(12)
C1 .044(2) .061(2) .050(2) .0112(19) .0068(16) .0048(18)
C2 .050(2) .075(3) .057(2) .008(2) .0091(18) .0027(19)
C3 .053(2) .092(3) .055(2) .004(2) -.0031(19) .013(2)
C4 .043(2) .081(3) .082(3) .012(2) .000(2) .017(2)
C5 .038(2) .071(3) .065(3) .0091(19) .0048(17) .009(2)
C6 .049(2) .056(2) .043(2) .0032(18) .0107(16) .0027(17)
C7 .041(2) .036(2) .040(2) .0015(17) .0099(16) .0009(16)
C8 .042(2) .044(2) .038(2) .0163(18) .0016(16) .0060(16)
C9 .042(2) .039(2) .039(2) .0054(17) .0051(16) .0008(16)
C10 .041(2) .050(2) .040(2) .0076(18) .0016(16) .0017(17)
C11 .049(2) .043(2) .0346(19) .0128(18) .0046(16) .0027(16)
C12 .060(2) .040(2) .043(2) .0096(19) .0145(18) .0077(17)
C13 .078(3) .071(3) .050(2) .025(2) .0013(19) .018(2)
C14 .043(2) .043(2) .054(2) .0051(18) .0054(17) .0107(17)
C15 .069(3) .063(3) .096(3) -.017(2) -.014(2) .017(2)
C16 .062(2) .069(3) .077(3) .011(2) .018(2) .029(2)
C17 .076(3) .043(2) .092(3) .011(2) .019(2) .008(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N1 C1 . 1.457(4) yes
N1 C5 . 1.464(3) yes
N1 C6 . 1.466(4) yes
O1 C8 . 1.372(3) yes
O1 H1A . .8200 yes
C1 C2 . 1.512(4) no
C1 H1B . .9700 no
C1 H1C . .9700 no
C2 C3 . 1.519(4) no
C2 H2A . .9700 no
C2 H2B . .9700 no
C3 C4 . 1.516(5) no
C3 H3A . .9700 no
C3 H3B . .9700 no
C4 C5 . 1.513(4) no
C4 H4A . .9700 no
C4 H4B . .9700 no
C5 H5A . .9700 no
C5 H5B . .9700 no
C6 C7 . 1.513(4) no
C6 H6A . .9700 no
C6 H6B . .9700 no
C7 C12 . 1.382(4) no
C7 C8 . 1.392(4) no
C8 C9 . 1.400(4) no
C9 C10 . 1.385(4) no
C9 C14 . 1.532(4) no
C10 C11 . 1.389(4) no
C10 H10A . .9300 no
C11 C12 . 1.376(4) no
C11 C13 . 1.505(4) no
C12 H12A . .9300 no
C13 H13A . .9600 no
C13 H13B . .9600 no
C13 H13C . .9600 no
C14 C16 . 1.527(4) no
C14 C15 . 1.533(4) no
C14 C17 . 1.538(4) no
C15 H15A . .9600 no
C15 H15B . .9600 no
C15 H15C . .9600 no
C16 H16A . .9600 no
C16 H16B . .9600 no
C16 H16C . .9600 no
C17 H17A . .9600 no
C17 H17B . .9600 no
C17 H17C . .9600 no