#------------------------------------------------------------------------------
#$Date: 2016-02-16 18:55:33 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176466 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/11/8101120.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_8101120
loop_
_publ_author_name
'Fleming, Fraser F.'
'Pu, Yifang'
'Norman, Richard E.'
'Chang, Shih-Chi'
_publ_section_title
;
Crystal structure of 2-[(tert-butyldimethylsilyloxy)-6-phenyl]-1-cyclohexene-
1-carbonitrile, C₁₉H₂₇NOSi
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              647
_journal_page_last               648
_journal_volume                  216
_journal_year                    2001
_chemical_formula_moiety         'C19 H27 N O Si '
_chemical_formula_sum            'C19 H27 N O Si'
_chemical_formula_weight         313.51
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                106.54(2)
_cell_angle_beta                 93.57(2)
_cell_angle_gamma                116.21(2)
_cell_formula_units_Z            2
_cell_length_a                   12.069(3)
_cell_length_b                   12.499(3)
_cell_length_c                   7.577(2)
_cell_measurement_temperature    294
_cell_volume                     959.3(6)
_diffrn_ambient_temperature      294
_exptl_crystal_density_diffrn    1.085
_cod_original_formula_sum        'C19 H27 N O Si '
_cod_database_code               8101120
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_occupancy
_atom_site_refinement_flags
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
Si(1) 0.69211(6) 0.23064(8) 0.3374(1) 0.0691(3) 1.000 . Uani d .
O(1) 0.5646(2) 0.2186(2) 0.2198(2) 0.0778(7) 1.000 . Uani d .
N(1) 0.5385(3) 0.3505(3) -0.1059(4) 0.102(1) 1.000 . Uani d .
C(1) 0.4330(2) 0.3010(2) 0.1643(3) 0.0600(8) 1.000 . Uani d .
C(2) 0.4727(2) 0.2488(3) 0.2687(3) 0.0603(8) 1.000 . Uani d .
C(3) 0.4192(3) 0.2182(3) 0.4270(4) 0.085(1) 1.000 . Uani d .
C(4) 0.3472(8) 0.298(1) 0.510(1) 0.111(4) 0.500 . Uani d .
C(5) 0.2827(4) 0.3088(5) 0.3736(5) 0.127(2) 1.000 . Uani d .
C(6) 0.3281(2) 0.3365(3) 0.2004(4) 0.0701(9) 1.000 . Uani d .
C(7) 0.4914(3) 0.3275(3) 0.0145(4) 0.0694(9) 1.000 . Uani d .
C(8) 0.2878(7) 0.2077(7) 0.410(1) 0.077(2) 0.500 . Uani d .
C(9) 0.2213(2) 0.2725(2) 0.0275(3) 0.0584(8) 1.000 . Uani d .
C(10) 0.1829(3) 0.3446(3) -0.0417(4) 0.0708(9) 1.000 . Uani d .
C(11) 0.0826(3) 0.2855(3) -0.1973(5) 0.088(1) 1.000 . Uani d .
C(12) 0.0212(3) 0.1577(4) -0.2820(4) 0.089(1) 1.000 . Uani d .
C(13) 0.0585(3) 0.0844(3) -0.2165(5) 0.087(1) 1.000 . Uani d .
C(14) 0.1591(3) 0.1431(3) -0.0641(4) 0.075(1) 1.000 . Uani d .
C(15) 0.7659(4) 0.3710(5) 0.5528(6) 0.165(2) 1.000 . Uani d .
C(16) 0.6451(4) 0.0872(5) 0.4017(9) 0.169(2) 1.000 . Uani d .
C(17) 0.7962(2) 0.2361(3) 0.1669(4) 0.0713(9) 1.000 . Uani d .
C(18) 0.8414(4) 0.3590(4) 0.1257(7) 0.140(2) 1.000 . Uani d .
C(19) 0.9128(3) 0.2308(3) 0.2486(5) 0.092(1) 1.000 . Uani d .
C(20) 0.7250(4) 0.1241(5) -0.0169(5) 0.130(2) 1.000 . Uani d .
H(1) 0.4858 0.2373 0.5244 0.052 0.500 . Uiso c C(3)
H(2) 0.3605 0.1298 0.3851 0.052 0.500 . Uiso c C(3)
H(3) 0.4729 0.2832 0.5421 0.052 0.500 . Uiso c C(3)
H(4) 0.4129 0.1393 0.4256 0.052 0.500 . Uiso c C(3)
H(5) 0.4084 0.3807 0.5924 0.130 0.500 . Uiso c C(4)
H(6) 0.2907 0.2556 0.5796 0.130 0.500 . Uiso c C(4)
H(7) 0.2626 0.2051 0.5258 0.093 0.500 . Uiso c C(8)
H(8) 0.2312 0.1311 0.3109 0.093 0.500 . Uiso c C(8)
H(9) 0.2633 0.3739 0.4343 0.077 0.500 . Uiso c C(5)
H(10) 0.2059 0.2293 0.3245 0.077 0.500 . Uiso c C(5)
H(11) 0.3315 0.3828 0.4802 0.077 0.500 . Uiso c C(5)
H(12) 0.1961 0.2899 0.3574 0.077 0.500 . Uiso c C(5)
H(13) 0.3641 0.4256 0.2293 0.083 1.000 . Uiso c C(6)
H(14) 0.2249 0.4345 0.0170 0.085 1.000 . Uiso c C(10)
H(15) 0.0570 0.3357 -0.2447 0.106 1.000 . Uiso c C(11)
H(16) -0.0478 0.1185 -0.3869 0.107 1.000 . Uiso c C(12)
H(17) 0.0155 -0.0055 -0.2750 0.104 1.000 . Uiso c C(13)
H(18) 0.1862 0.0924 -0.0211 0.091 1.000 . Uiso c C(14)
H(19) 0.8488 0.3874 0.5996 0.199 1.000 . Uiso c C(15)
H(20) 0.7167 0.3567 0.6447 0.199 1.000 . Uiso c C(15)
H(21) 0.7708 0.4426 0.5251 0.199 1.000 . Uiso c C(15)
H(22) 0.6053 0.0134 0.2904 0.204 1.000 . Uiso c C(16)
H(23) 0.7180 0.0906 0.4640 0.204 1.000 . Uiso c C(16)
H(24) 0.5877 0.0830 0.4828 0.204 1.000 . Uiso c C(16)
H(25) 0.8764 0.4293 0.2412 0.167 1.000 . Uiso c C(18)
H(26) 0.7720 0.3579 0.0572 0.167 1.000 . Uiso c C(18)
H(27) 0.9042 0.3671 0.0532 0.167 1.000 . Uiso c C(18)
H(28) 0.9583 0.3010 0.3628 0.110 1.000 . Uiso c C(19)
H(29) 0.8863 0.1537 0.2732 0.110 1.000 . Uiso c C(19)
H(30) 0.9658 0.2345 0.1605 0.110 1.000 . Uiso c C(19)
H(31) 0.6616 0.1346 -0.0788 0.156 1.000 . Uiso c C(20)
H(32) 0.6869 0.0476 0.0097 0.156 1.000 . Uiso c C(20)
H(33) 0.7826 0.1210 -0.0955 0.156 1.000 . Uiso c C(20)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si(1) O(1) 1.653(2) . . yes
Si(1) C(15) 1.828(5) . . yes
Si(1) C(16) 1.847(6) . . yes
Si(1) C(17) 1.852(4) . . yes
O(1) C(2) 1.361(4) . . yes
N(1) C(7) 1.143(5) . . yes
C(1) C(2) 1.343(5) . . yes
C(1) C(6) 1.532(4) . . yes
C(1) C(7) 1.415(5) . . yes
C(2) C(3) 1.463(5) . . yes
C(3) C(4) 1.62(1) . . yes
C(3) C(8) 1.53(1) . . yes
C(3) H(1) 0.95 . . no
C(3) H(2) 0.95 . . no
C(3) H(3) 0.95 . . no
C(3) H(4) 0.95 . . no
C(4) C(5) 1.33(1) . . yes
C(4) H(5) 0.95 . . no
C(4) H(6) 0.95 . . no
C(5) C(6) 1.524(6) . . yes
C(5) C(8) 1.39(1) . . yes
C(5) H(9) 0.95 . . no
C(5) H(10) 0.96 . . no
C(5) H(11) 0.94 . . no
C(5) H(12) 0.96 . . no
C(6) C(9) 1.517(5) . . yes
C(6) H(13) 0.95 . . no
C(8) H(7) 0.95 . . no
C(8) H(8) 0.94 . . no
C(9) C(10) 1.382(5) . . yes
C(9) C(14) 1.372(5) . . yes
C(10) C(11) 1.392(5) . . yes
C(10) H(14) 0.95 . . no
C(11) C(12) 1.351(6) . . yes
C(11) H(15) 0.95 . . no
C(12) C(13) 1.373(6) . . yes
C(12) H(16) 0.95 . . no
C(13) C(14) 1.379(5) . . yes
C(13) H(17) 0.95 . . no
C(14) H(18) 0.95 . . no
C(15) H(19) 0.95 . . no
C(15) H(20) 0.95 . . no
C(15) H(21) 0.95 . . no
C(16) H(22) 0.95 . . no
C(16) H(23) 0.95 . . no
C(16) H(24) 0.95 . . no
C(17) C(18) 1.520(6) . . yes
C(17) C(19) 1.537(5) . . yes
C(17) C(20) 1.521(6) . . yes
C(18) H(25) 0.95 . . no
C(18) H(26) 0.95 . . no
C(18) H(27) 0.95 . . no
C(19) H(28) 0.95 . . no
C(19) H(29) 0.95 . . no
C(19) H(30) 0.95 . . no
C(20) H(31) 0.95 . . no
C(20) H(32) 0.95 . . no
C(20) H(33) 0.95 . . no
