#------------------------------------------------------------------------------
#$Date: 2016-02-16 16:55:33 +0000 (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, C~19~H~27~NOSi
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur 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_
_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
Si(1) 0.0537(4) 0.0974(6) 0.0672(5) 0.0437(4) 0.0077(3) 0.0327(4)
O(1) 0.067(1) 0.126(2) 0.066(1) 0.067(1) 0.0115(9) 0.036(1)
N(1) 0.102(2) 0.135(3) 0.083(2) 0.061(2) 0.027(2) 0.053(2)
C(1) 0.054(1) 0.073(2) 0.054(2) 0.033(1) 0.007(1) 0.019(1)
C(2) 0.046(1) 0.086(2) 0.055(1) 0.036(1) 0.008(1) 0.026(1)
C(3) 0.077(2) 0.125(3) 0.087(2) 0.062(2) 0.024(2) 0.059(2)
C(4) 0.101(6) 0.21(1) 0.082(5) 0.112(7) 0.049(4) 0.068(6)
C(5) 0.148(3) 0.241(5) 0.077(3) 0.156(4) 0.050(2) 0.064(3)
C(6) 0.069(2) 0.081(2) 0.070(2) 0.051(1) 0.007(1) 0.017(1)
C(7) 0.063(2) 0.086(2) 0.066(2) 0.041(1) 0.007(1) 0.029(2)
C(8) 0.074(4) 0.093(5) 0.062(4) 0.038(4) 0.023(3) 0.026(4)
C(9) 0.053(1) 0.070(2) 0.064(2) 0.040(1) 0.012(1) 0.024(1)
C(10) 0.071(2) 0.071(2) 0.081(2) 0.043(1) 0.011(1) 0.028(2)
C(11) 0.091(2) 0.107(3) 0.089(2) 0.065(2) 0.005(2) 0.037(2)
C(12) 0.065(2) 0.115(3) 0.079(2) 0.052(2) -0.006(2) 0.014(2)
C(13) 0.071(2) 0.078(2) 0.101(2) 0.038(2) 0.001(2) 0.017(2)
C(14) 0.075(2) 0.075(2) 0.086(2) 0.047(2) 0.006(2) 0.026(2)
C(15) 0.096(3) 0.214(5) 0.114(3) 0.076(3) -0.002(2) -0.039(3)
C(16) 0.111(3) 0.232(6) 0.262(6) 0.092(3) 0.066(3) 0.198(5)
C(17) 0.063(2) 0.091(2) 0.081(2) 0.052(2) 0.014(1) 0.034(2)
C(18) 0.109(3) 0.188(4) 0.224(5) 0.100(3) 0.085(3) 0.154(4)
C(19) 0.073(2) 0.119(3) 0.109(2) 0.063(2) 0.022(2) 0.048(2)
C(20) 0.114(3) 0.191(4) 0.084(2) 0.100(3) 0.009(2) 0.003(3)
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