#------------------------------------------------------------------------------
#$Date: 2016-02-25 06:21:20 +0200 (Thu, 25 Feb 2016) $
#$Revision: 176899 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/01/1100179.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_1100179
loop_
_publ_author_name
'Bromm, Lars O.'
'Laaziri, Hamid'
'Lhermitte, Frédéric'
'Harms, Klaus'
'Knochel, Paul'
_publ_section_title
;
 Highly Regio- and Stereoselective Thermal Migration of Organoboranes
 in Acyclic Molecules
;
_journal_coden_ASTM              JACSAT
_journal_issue                   41
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10218
_journal_page_last               10219
_journal_paper_doi               10.1021/ja001283y
_journal_volume                  122
_journal_year                    2000
_chemical_formula_moiety         'C18 H22 O1'
_chemical_formula_sum            'C18 H22 O'
_chemical_name_systematic        3,4-Diphenylhexan-2-ol
_space_group_IT_number           146
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            9
_cell_length_a                   23.056(1)
_cell_length_b                   23.056(1)
_cell_length_c                   7.325(1)
_cell_volume                     3372.145
_diffrn_ambient_temperature      223
_exptl_crystal_density_diffrn    1.127
_exptl_crystal_preparation       colorless
_refine_ls_R_factor_gt           3.05
_refine_ls_wR_factor_gt          3.05
_cod_original_sg_symbol_H-M      'R 3'
_cod_original_formula_sum        'C18 H22 O1'
_cod_database_code               1100179
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 1/3+x,2/3+y,2/3+z
5 1/3-y,2/3+x-y,2/3+z
6 1/3-x+y,2/3-x,2/3+z
7 2/3+x,1/3+y,1/3+z
8 2/3-y,1/3+x-y,1/3+z
9 2/3-x+y,1/3-x,1/3+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.32062(8) 0.03022(7) 0.0072(2)
C1 C 0.24681(10) 0.08089(9) 0.2331(3)
C2 C 0.32137(9) 0.11919(9) 0.1919(3)
C3 C 0.47456(10) 0.23009(11) 0.2208(3)
C4 C 0.20208(10) 0.09816(11) 0.1573(3)
C5 C 0.15308(11) -0.01020(12) 0.3903(3)
C6 C 0.35142(10) 0.19578(10) 0.2173(3)
C7 C 0.42304(10) 0.2378(1) 0.1502(3)
C8 C 0.10989(11) 0.00814(12) 0.3153(3)
C9 C 0.50527(14) 0.32898(12) -0.0356(4)
C10 C 0.1345(11) 0.06227(12) 0.1985(3)
C11 C 0.43927(12) 0.28766(11) 0.0209(3)
C12 C 0.54013(11) 0.27133(13) 0.1639(3)
C13 C 0.22075(10) 0.02589(10) 0.3501(3)
C14 C 0.55529(11) 0.32055(12) 0.0362(4)
C15 C 0.33806(10) 0.0994(1) 0.0053(3)
C16 C 0.34730(12) 0.20976(12) 0.4225(3)
C17 C 0.37286(13) 0.28268(13) 0.4690(4)
C18 C 0.30359(14) 0.10812(13) -0.1600(3)
H1 H 0.34280 0.10520 0.28560
H2 H 0.46500 0.19660 0.30810
H3 H 0.21810 0.13480 0.07690
H4 H 0.13660 -0.04730 0.46900
H5 H 0.32320 0.20940 0.14840
H6 H 0.06400 -0.01600 0.34340
H7 H 0.51530 0.36260 -0.12290
H8 H 0.10510 0.07490 0.14650
H9 H 0.40510 0.29370 -0.02940
H10 H 0.57450 0.26550 0.21320
H11 H 0.24980 0.01300 0.40280
H12 H 0.59980 0.34830 -0.00170
H13 H 0.38700 0.12690 -0.01380
H14 H 0.30050 0.18340 0.46180
H15 H 0.37310 0.19420 0.49240
H16 H 0.36600 0.28670 0.59800
H17 H 0.34860 0.29920 0.39780
H18 H 0.42020 0.30880 0.44090
H19 H 0.32030 0.09800 -0.26990
H20 H 0.31270 0.15400 -0.16510
H21 H 0.25570 0.07790 -0.15070
H22 H 0.3364(19) 0.0237(17) 0.110(6)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
O 0.68
