#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/01/17/2011717.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_2011717 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 120 _journal_page_last 122 _publ_section_title ; 3,3-Diphenyl-6-(p-toluenesulfonyl)-6-aza-3-silabicyclo[3.1.0]hexane ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _[local]_cod_cif_authors_sg_H-M 'P 21/c' loop_ _publ_author_name 'Matthews, Jennifer L.' 'McArthur, Duncan R.' 'Muir, Kenneth W.' 'White, David N.J.' _chemical_formula_moiety 'C23 H23 N1 O2 S1 Si1' _chemical_formula_sum 'C23 H23 N O2 S Si' _chemical_formula_weight 405.57 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 9.4105(2) _cell_length_b 8.69790(10) _cell_length_c 26.7515(5) _cell_angle_alpha 90 _cell_angle_beta 95.9930(10) _cell_angle_gamma 90 _cell_volume 2177.69(7) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.237 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_group _atom_site_disorder_assembly S1 S -0.17530(5) 0.72294(5) 0.468052(18) 0.05611(16) Uani 1 d . . . Si1 Si 0.12932(5) 0.73530(5) 0.340399(17) 0.04385(14) Uani 1 d . . . O1 O -0.08056(17) 0.74833(17) 0.51276(5) 0.0712(4) Uani 1 d . . . O2 O -0.26601(18) 0.59055(17) 0.46587(7) 0.0818(5) Uani 1 d . . . N1 N -0.07328(15) 0.72568(16) 0.42104(5) 0.0469(3) Uani 1 d . . . C1 C 0.17403(19) 0.6521(2) 0.40544(7) 0.0538(4) Uani 1 d . . . H1A H 0.2402 0.5668 0.4047 0.065 Uiso 1 calc R . . H1B H 0.2164 0.7296 0.4284 0.065 Uiso 1 calc R . . C2 C 0.0330(2) 0.59847(19) 0.42102(7) 0.0525(4) Uani 1 d . . . H2 H 0.0337 0.5195 0.4472 0.063 Uiso 1 calc R . . C3 C -0.0914(2) 0.6044(2) 0.38175(7) 0.0526(4) Uani 1 d . . . H3 H -0.1682 0.5291 0.3834 0.063 Uiso 1 calc R . . C4 C -0.06028(19) 0.6604(2) 0.33082(7) 0.0526(4) Uani 1 d . . . H4A H -0.126 0.7415 0.3189 0.063 Uiso 1 calc R . . H4B H -0.0683 0.577 0.3066 0.063 Uiso 1 calc R . . C11 C 0.24514(19) 0.6540(2) 0.29406(7) 0.0507(4) Uani 1 d . . . C12 C 0.3854(2) 0.6104(3) 0.30814(9) 0.0729(6) Uani 1 d . . . H12 H 0.4232 0.6221 0.3415 0.087 Uiso 1 calc R . . C13 C 0.4704(3) 0.5501(4) 0.27386(11) 0.0988(9) Uani 1 d . . . H13 H 0.5637 0.5204 0.2844 0.119 Uiso 1 calc R . . C14 C 0.4180(3) 0.5339(4) 0.22475(11) 0.0957(9) Uani 1 d . . . H14 H 0.4758 0.4948 0.2016 0.115 Uiso 1 calc R . . C15 C 0.2808(3) 0.5752(4) 0.20956(10) 0.0881(8) Uani 1 d . . . H15 H 0.2445 0.5637 0.1761 0.106 Uiso 1 calc R . . C16 C 0.1955(2) 0.6344(3) 0.24403(8) 0.0718(6) Uani 1 d . . . H16 H 0.1018 0.6618 0.2332 0.086 Uiso 1 calc R . . C21 C 0.13833(18) 0.9496(2) 0.33789(6) 0.0471(4) Uani 1 d . . . C22 C 0.0701(2) 1.0402(2) 0.37110(7) 0.0609(5) Uani 1 d . . . H22 H 0.0219 0.993 0.3956 0.073 Uiso 1 calc R . . C23 C 0.0727(3) 1.1990(2) 0.36836(8) 0.0724(6) Uani 1 d . . . H23 H 0.0256 1.2576 0.3906 0.087 Uiso 1 calc R . . C24 C 0.1449(3) 1.2697(2) 0.33283(8) 0.0707(6) Uani 1 d . . . H24 H 0.1464 1.3765 0.331 0.085 Uiso 1 calc R . . C25 C 0.2148(2) 1.1843(2) 0.30012(8) 0.0652(5) Uani 1 d . . . H25 H 0.2651 1.2329 0.2765 0.078 Uiso 1 calc R . . C26 C 0.2104(2) 1.0253(2) 0.30231(7) 0.0558(4) Uani 1 d . . . H26 H 0.2566 0.9679 0.2795 0.067 Uiso 1 calc R . . C31 C -0.27995(18) 0.8887(2) 0.45497(7) 0.0506(4) Uani 1 d . . . C32 C -0.2189(2) 1.0313(2) 0.46442(8) 0.0595(5) Uani 1 d . . . H32 H -0.1236 1.039 0.4775 0.071 Uiso 1 calc R . . C33 C -0.2988(2) 1.1618(2) 0.45460(8) 0.0631(5) Uani 1 d . . . H33 H -0.2567 1.2574 0.4611 0.076 Uiso 1 calc R . . C34 C -0.4408(2) 1.1538(3) 0.43525(8) 0.0677(5) Uani 1 d . . . C35 C -0.5001(2) 1.0104(3) 0.42628(10) 0.0820(7) Uani 1 d . . . H35 H -0.5957 1.003 0.4135 0.098 Uiso 1 calc R . . C36 C -0.4220(2) 0.8775(3) 0.43566(9) 0.0723(6) Uani 1 d . . . H36 H -0.464 0.7819 0.4291 0.087 Uiso 1 calc R . . C37 C -0.5277(3) 1.2985(4) 0.42501(14) 0.1049(9) Uani 1 d . . . H37A H -0.5176 1.3342 0.3916 0.157 Uiso 1 calc R . . H37B H -0.4943 1.3763 0.4489 0.157 Uiso 1 calc R . . H37C H -0.6265 1.2771 0.4281 0.157 Uiso 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 S1 0.0705(3) 0.0485(3) 0.0528(3) 0.00484(19) 0.0224(2) 0.0005(2) Si1 0.0501(3) 0.0385(2) 0.0438(3) 0.00103(17) 0.00893(19) 0.00471(19) O1 0.0934(10) 0.0772(10) 0.0434(7) 0.0070(6) 0.0094(7) 0.0179(8) O2 0.0985(11) 0.0542(8) 0.1015(12) 0.0028(8) 0.0518(9) -0.0149(8) N1 0.0557(8) 0.0411(7) 0.0455(8) 0.0017(6) 0.0133(6) 0.0010(6) C1 0.0576(10) 0.0520(10) 0.0518(10) 0.0041(8) 0.0056(8) 0.0120(8) C2 0.0727(11) 0.0371(8) 0.0492(9) 0.0068(7) 0.0134(8) 0.0086(8) C3 0.0618(10) 0.0430(9) 0.0550(10) -0.0043(7) 0.0149(8) -0.0077(8) C4 0.0581(10) 0.0538(10) 0.0459(9) -0.0050(7) 0.0048(7) -0.0017(8) C11 0.0543(9) 0.0430(9) 0.0567(10) -0.0003(7) 0.0150(8) 0.0024(8) C12 0.0602(11) 0.0918(17) 0.0685(13) -0.0012(12) 0.0160(10) 0.0079(11) C13 0.0622(13) 0.140(3) 0.098(2) -0.0062(18) 0.0270(13) 0.0236(15) C14 0.0751(15) 0.126(2) 0.0929(19) -0.0306(17) 0.0389(14) 0.0026(15) C15 0.0761(15) 0.125(2) 0.0667(14) -0.0300(14) 0.0230(11) -0.0081(15) C16 0.0605(11) 0.0960(17) 0.0603(12) -0.0142(11) 0.0134(9) 0.0059(11) C21 0.0545(9) 0.0405(8) 0.0463(9) 0.0014(7) 0.0056(7) 0.0003(7) C22 0.0893(14) 0.0440(10) 0.0527(10) 0.0009(8) 0.0225(10) 0.0024(9) C23 0.1133(18) 0.0432(10) 0.0630(13) -0.0061(9) 0.0194(12) 0.0050(11) C24 0.1068(17) 0.0395(10) 0.0646(13) 0.0014(8) 0.0033(12) -0.0091(10) C25 0.0811(13) 0.0542(11) 0.0606(12) 0.0110(9) 0.0083(10) -0.0158(10) C26 0.0620(10) 0.0525(10) 0.0542(10) 0.0018(8) 0.0125(8) -0.0032(9) C31 0.0517(9) 0.0527(10) 0.0488(9) -0.0038(8) 0.0112(7) -0.0013(8) C32 0.0492(9) 0.0569(11) 0.0716(12) -0.0052(9) 0.0021(9) 0.0007(9) C33 0.0622(11) 0.0539(11) 0.0725(13) -0.0024(9) 0.0038(9) 0.0027(9) C34 0.0613(11) 0.0749(14) 0.0664(13) 0.0035(10) 0.0046(9) 0.0137(11) C35 0.0521(11) 0.0976(19) 0.0926(17) -0.0033(14) -0.0106(11) 0.0007(12) C36 0.0617(12) 0.0724(14) 0.0817(15) -0.0134(11) 0.0025(10) -0.0117(11) C37 0.0871(18) 0.099(2) 0.125(2) 0.0161(18) -0.0058(16) 0.0359(16) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag S1 O2 1.4310(15) . ? S1 O1 1.4323(15) . ? S1 N1 1.6602(14) . ? S1 C31 1.7602(19) . ? Si1 C21 1.8675(18) . ? Si1 C11 1.8728(18) . ? Si1 C1 1.8907(18) . ? Si1 C4 1.8917(18) . ? N1 C3 1.486(2) . ? N1 C2 1.491(2) . ? C1 C2 1.506(3) . ? C2 C3 1.490(3) . ? C3 C4 1.504(2) . ? C11 C16 1.381(3) . ? C11 C12 1.387(3) . ? C12 C13 1.382(3) . ? C13 C14 1.361(4) . ? C14 C15 1.360(4) . ? C15 C16 1.384(3) . ? C21 C26 1.391(2) . ? C21 C22 1.393(2) . ? C22 C23 1.383(3) . ? C23 C24 1.371(3) . ? C24 C25 1.367(3) . ? C25 C26 1.385(3) . ? C31 C32 1.379(3) . ? C31 C36 1.385(3) . ? C32 C33 1.372(3) . ? C33 C34 1.384(3) . ? C34 C35 1.377(3) . ? C34 C37 1.511(3) . ? C35 C36 1.379(3) . ? _cod_database_code 2011717