data_2006118
_journal_name_full  'Acta Crystallographica'
_journal_year  1997
_journal_volume  C53
_journal_page_first  637
_journal_page_last  639
_publ_section_title
;
1-Styrylsilatrane
;
loop_
_publ_author_name
 'Stradiotto, Mark'
 'Crowe, Grant'
 'Ruffolo, Ralph'
 'Brook, Michael A.'
_chemical_name_common  1-Styrylsilatrane
_chemical_formula_sum  'C14 H19 N O3 Si'
_chemical_formula_weight  277.39
_symmetry_cell_setting  Orthorhombic
_symmetry_space_group_name_H-M  'P b c a'
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x+1/2, -y, z+1/2'
 '-x, y+1/2, -z+1/2'
 'x+1/2, -y+1/2, -z'
 '-x, -y, -z'
 'x-1/2, y, -z-1/2'
 'x, -y-1/2, z-1/2'
 '-x-1/2, y-1/2, z'
_cell_length_a  10.839(2)
_cell_length_b  13.519(3)
_cell_length_c  18.939(4)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  2775.2(10)
_cell_formula_units_Z  8
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.328
_exptl_crystal_density_meas  1.337
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs   .0554
_refine_ls_wR_factor_obs   .0879
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
 Si1  .15713(14)  .79420(10)  .10774(8)  .0548(4) Uani d . 1 . Si
 O2  .2678(3)  .8772(2)  .1012(2)  .0705(12) Uani d . 1 . O
 C3  .3925(5)  .8529(4)  .0924(3)  .089(2) Uani d . 1 . C
 H3C  .4379(5)  .8646(4)  .1358(3)  .107 Uiso calc PR  .149(12) 2 H
 H3D  .4290(5)  .8924(4)  .0551(3)  .107 Uiso calc PR  .149(12) 2 H
 H3A  .4436(5)  .9033(4)  .1128(3)  .107 Uiso d PR  .851(12) 1 H
 H3B  .4114(5)  .8475(4)  .0430(3)  .107 Uiso d PR  .851(12) 1 H
 C4  .4190(8)  .7526(6)  .1200(6)  .097(4) Uani d P  .851(12) 1 C
 H4A  .4938(8)  .7213(6)  .1046(6)  .116 Uiso d PR  .851(12) 1 H
 H4B  .4217(8)  .7609(6)  .1703(6)  .116 Uiso d PR  .851(12) 1 H
 C4A  .395(5)  .745(4)  .073(4)  .097(4) Uani d P  .149(12) 2 C
 H4AA  .430(5) .725(4) .029(4) .116 Uiso d PR  .149(12) 2 H
 H4AB  .456(5) .732(4) .109(4) .116 Uiso d PR  .149(12) 2 H
 N5  .3072(4)  .6928(3)  .1076(2)  .0548(11) Uani d . 1 . N
 C6  .2845(9)  .6228(7)  .1636(4)  .087(3) Uani d P  .851(12) 1 C
 H6A  .3559(9)  .5891(7)  .1815(4)  .104 Uiso d PR  .851(12) 1 H
 H6B  .2300(9)  .5752(7)  .1426(4)  .104 Uiso d PR  .851(12) 1 H
 C6A  .331(6)  .685(4)  .187(2)  .087(3) Uani d P  .149(12) 2 C
 H6AA  .406(6) .704(4) .210(2) .104 Uiso d PR  .149(12) 2 H
 H6AB  .331(6) .615(4) .179(2) .104 Uiso d PR  .149(12) 2 H
 C7  .2036(6)  .6727(4)  .2166(3)  .088(2) Uani d . 1 . C
 H7C  .1728(6)  .6068(4)  .2064(3)  .106 Uiso calc PR  .149(12) 2 H
 H7D  .2050(6)  .6815(4)  .2674(3)  .106 Uiso calc PR  .149(12) 2 H
 H7A  .1556(6)  .6284(4)  .2452(3)  .106 Uiso d PR  .851(12) 1 H
 H7B  .2628(6)  .7053(4)  .2462(3)  .106 Uiso d PR  .851(12) 1 H
 O8  .1272(3)  .7439(2)  .1854(2)  .0674(12) Uani d . 1 . O
 O9  .1167(3)  .7338(2)  .0352(2)  .0658(11) Uani d . 1 . O
 C10  .1785(5)  .6491(4)  .0110(3)  .080(2) Uani d . 1 . C
 H10C  .2236(5)  .6649(4)  -.0318(3)  .096 Uiso calc PR  .149(12) 2 H
 H10D  .1186(5)  .5981(4)  -.0003(3)  .096 Uiso calc PR  .149(12) 2 H
 H10A  .1709(5)  .6442(4)  -.0394(3)  .096 Uiso d PR  .851(12) 1 H
 H10B  .1418(5)  .5914(4)  .0318(3)  .096 Uiso d PR  .851(12) 1 H
 C11  .3069(9)  .6461(7)  .0373(4)  .081(3) Uani d P  .851(12) 1 C
 H11A  .3469(9)  .5829(7)  .0359(4)  .097 Uiso d PR  .851(12) 1 H
 H11B  .3509(9)  .6920(7)  .0080(4)  .097 Uiso d PR  .851(12) 1 H
 C11A  .266(5)  .611(4)  .066(3)  .081(3) Uani d P  .149(12) 2 C
 H11C  .255(5) .547(4) .086(3) .097 Uiso d PR  .149(12) 2 H
 H11D  .336(5) .609(4) .035(3) .097 Uiso d PR  .149(12) 2 H
 C12  .0262(4)  .8828(3)  .1058(3)  .0554(14) Uani d . 1 . C
 H12A  .0265(4)  .9298(3)  .0679(3)  .066 Uiso d R 1 . H
 C13  -.0674(5)  .8907(3)  .1494(3)  .059(2) Uani d . 1 . C
 H13A  -.0654(5)  .8456(3)  .1886(3)  .071 Uiso d R 1 . H
 C14  -.1725(5)  .9584(4)  .1461(3)  .0525(14) Uani d . 1 . C
 C15  -.2744(5)  .9416(4)  .1884(3)  .061(2) Uani d . 1 . C
 H15A  -.2744(5)  .8863(4)  .2202(3)  .073 Uiso d R 1 . H
 C16  -.3758(5) 1.0027(4)  .1847(3)  .070(2) Uani d . 1 . C
 H16A  -.4441(5)  .9902(4)  .2157(3)  .084 Uiso d R 1 . H
 C17  -.3789(6) 1.0817(5)  .1391(3)  .079(2) Uani d . 1 . C
 H17A  -.4503(6) 1.1235(5)  .1358(3)  .095 Uiso d R 1 . H
 C18  -.2761(6) 1.0990(4)  .0986(3)  .076(2) Uani d . 1 . C
 H18A  -.2752(6) 1.1550(4)  .0674(3)  .091 Uiso d R 1 . H
 C19  -.1758(5) 1.0387(4)  .1011(3)  .0612(15) Uani d . 1 . C
 H19A  -.1059(5) 1.0521(4)  .0715(3)  .073 Uiso d 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
 Si1  .0610(10)  .0468(8)  .0565(9)  .0033(9)  -.0047(11)  -.0044(10)
 O2  .060(2)  .044(2)  .107(3)  -.006(2)  .004(3)  .001(2)
 C3  .062(4)  .076(4)  .130(6)  -.009(4)  -.004(5)  -.014(4)
 C4  .064(5)  .073(4)  .153(11)  .004(5)  -.032(7)  -.011(7)
 C4A  .064(5)  .073(4)  .153(11)  .004(5)  -.032(7)  -.011(7)
 N5  .060(3)  .053(3)  .052(3)  .002(2)  -.006(3)  -.004(3)
 C6  .125(8)  .071(6)  .064(6)  .041(6)  .011(5)  .012(5)
 C6A  .125(8)  .071(6)  .064(6)  .041(6)  .011(5)  .012(5)
 C7  .112(6)  .086(5)  .066(4)  .018(4)  .012(4)  .021(4)
 O8  .081(3)  .067(3)  .054(2)  .019(2)  .004(2)  .010(2)
 O9  .078(3)  .060(2)  .060(2)  .017(2)  -.017(2)  -.019(2)
 C10  .092(5)  .066(4)  .081(4)  .020(4)  -.005(4)  -.022(3)
 C11  .099(8)  .082(7)  .060(6)  .035(6)  -.016(6)  -.022(5)
 C11A  .099(8)  .082(7)  .060(6)  .035(6)  -.016(6)  -.022(5)
 C12  .064(4)  .044(3)  .059(3)  -.005(3)  -.005(4)  -.005(3)
 C13  .075(4)  .049(3)  .054(4)  .009(4)  -.004(4)  .002(3)
 C14  .056(4)  .048(3)  .054(3)  .001(3)  .003(4)  -.004(3)
 C15  .068(4)  .056(4)  .059(4)  .006(4)  .001(4)  .002(3)
 C16  .056(4)  .087(4)  .068(4)  -.003(4)  .001(4)  -.022(4)
 C17  .072(5)  .074(4)  .091(5)  .019(4)  -.030(4)  -.018(4)
 C18  .085(5)  .067(4)  .074(5)  .009(4)  -.009(4)  .015(4)
 C19  .069(4)  .057(3)  .058(4)  .008(4)  .003(4)  -.006(3)
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
 Si1 O2 . 1.647(3) y
 Si1 O8 . 1.652(3) y
 Si1 O9 . 1.657(3) y
 Si1 C12 . 1.857(5) y
 Si1 N5 . 2.127(4) y
 O2 C3 . 1.401(5) ?
 C3 C4 . 1.481(9) ?
 C3 C4A . 1.50(5) ?
 C4 N5 . 1.475(9) ?
 C4A N5 . 1.35(7) ?
 N5 C11A . 1.43(5) ?
 N5 C6 . 1.442(7) ?
 N5 C11 . 1.473(8) ?
 N5 C6A . 1.53(4) ?
 C6 C7 . 1.493(9) ?
 C6A C7 . 1.50(6) ?
 C7 O8 . 1.401(5) ?
 O9 C10 . 1.404(5) ?
 C10 C11 . 1.479(10) ?
 C10 C11A . 1.50(6) ?
 C12 C13 . 1.312(6) y
 C13 C14 . 1.463(6) ?
 C14 C19 . 1.381(6) ?
 C14 C15 . 1.383(6) ?
 C15 C16 . 1.376(6) ?
 C16 C17 . 1.374(6) ?
 C17 C18 . 1.373(7) ?
 C18 C19 . 1.360(6) ?