#------------------------------------------------------------------------------ #$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2011718.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_2011718 loop_ _publ_author_name 'Matthews, Jennifer L.' 'McArthur, Duncan R.' 'Muir, Kenneth W.' 'White, David N.J.' _publ_section_title ; 3,3-Diphenyl-6-(p-toluenesulfonyl)-6-aza-3-silabicyclo[3.1.0]hexane ; _journal_name_full 'Acta Crystallographica, Section C' _journal_page_first 120 _journal_page_last 122 _journal_volume 57 _journal_year 2001 _chemical_formula_moiety 'C23 H23 N O2 S Si' _chemical_formula_sum 'C23 H23 N O2 S Si' _chemical_formula_weight 405.57 _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90 _cell_angle_beta 96.000(5) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 9.4106(6) _cell_length_b 8.6993(3) _cell_length_c 26.7493(16) _cell_measurement_temperature 293(2) _cell_volume 2177.9(2) _exptl_crystal_density_diffrn 1.237 _[local]_cod_cif_authors_sg_H-M 'P 21/c' _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_database_code 2011718 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' 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 -0.17567(7) 0.72295(7) 0.46803(2) 0.05695(17) Uani 1 d . . . Si1 Si 0.12927(6) 0.73523(6) 0.34040(2) 0.04442(16) Uani 1 d . . . O1 O -0.0809(2) 0.7483(2) 0.51273(6) 0.0707(5) Uani 1 d . . . O2 O -0.2666(2) 0.5906(2) 0.46564(7) 0.0822(6) Uani 1 d . . . N1 N -0.07364(19) 0.72565(19) 0.42104(6) 0.0469(4) Uani 1 d . . . C1 C 0.1736(2) 0.6523(3) 0.40558(8) 0.0537(5) Uani 1 d . . . H1A H 0.24 0.5672 0.4049 0.064 Uiso 1 calc R . . H1B H 0.2155 0.73 0.4286 0.064 Uiso 1 calc R . . C2 C 0.0325(2) 0.5983(2) 0.42101(8) 0.0523(5) Uani 1 d . . . H2 H 0.0332 0.5195 0.4472 0.063 Uiso 1 calc R . . C3 C -0.0916(2) 0.6039(2) 0.38186(8) 0.0528(5) Uani 1 d . . . H3 H -0.1683 0.5286 0.3836 0.063 Uiso 1 calc R . . C4 C -0.0603(2) 0.6598(3) 0.33091(8) 0.0530(5) Uani 1 d . . . H4A H -0.1262 0.7408 0.319 0.064 Uiso 1 calc R . . H4B H -0.0681 0.5764 0.3067 0.064 Uiso 1 calc R . . C11 C 0.2451(2) 0.6540(2) 0.29414(8) 0.0500(5) Uani 1 d . . . C12 C 0.3852(3) 0.6100(3) 0.30825(10) 0.0726(7) Uani 1 d . . . H12 H 0.4228 0.621 0.3416 0.087 Uiso 1 calc R . . C13 C 0.4705(3) 0.5497(4) 0.27365(13) 0.0950(10) Uani 1 d . . . H13 H 0.5639 0.5201 0.284 0.114 Uiso 1 calc R . . C14 C 0.4176(3) 0.5340(4) 0.22468(13) 0.0929(10) Uani 1 d . . . H14 H 0.4753 0.4949 0.2015 0.112 Uiso 1 calc R . . C15 C 0.2810(3) 0.5752(4) 0.20956(11) 0.0870(9) Uani 1 d . . . H15 H 0.2447 0.5638 0.1761 0.104 Uiso 1 calc R . . C16 C 0.1955(3) 0.6343(3) 0.24403(10) 0.0715(7) Uani 1 d . . . H16 H 0.1018 0.6615 0.2332 0.086 Uiso 1 calc R . . C21 C 0.1380(2) 0.9497(2) 0.33790(8) 0.0469(5) Uani 1 d . . . C22 C 0.0700(3) 1.0407(3) 0.37106(9) 0.0611(6) Uani 1 d . . . H22 H 0.0217 0.9936 0.3955 0.073 Uiso 1 calc R . . C23 C 0.0725(3) 1.1987(3) 0.36841(10) 0.0729(8) Uani 1 d . . . H23 H 0.0252 1.2572 0.3906 0.088 Uiso 1 calc R . . C24 C 0.1452(3) 1.2698(3) 0.33287(10) 0.0709(7) Uani 1 d . . . H24 H 0.1471 1.3765 0.3311 0.085 Uiso 1 calc R . . C25 C 0.2145(3) 1.1847(3) 0.30018(9) 0.0643(7) Uani 1 d . . . H25 H 0.2646 1.2332 0.2765 0.077 Uiso 1 calc R . . C26 C 0.2102(2) 1.0255(3) 0.30234(9) 0.0543(6) Uani 1 d . . . H26 H 0.2565 0.9682 0.2796 0.065 Uiso 1 calc R . . C31 C -0.2797(2) 0.8884(3) 0.45492(8) 0.0513(5) Uani 1 d . . . C32 C -0.2191(3) 1.0312(3) 0.46432(9) 0.0593(6) Uani 1 d . . . H32 H -0.1239 1.039 0.4774 0.071 Uiso 1 calc R . . C33 C -0.2990(3) 1.1619(3) 0.45440(10) 0.0645(6) Uani 1 d . . . H33 H -0.2569 1.2576 0.4609 0.077 Uiso 1 calc R . . C34 C -0.4409(3) 1.1541(3) 0.43501(10) 0.0681(7) Uani 1 d . . . C35 C -0.5001(3) 1.0105(4) 0.42603(12) 0.0829(9) Uani 1 d . . . H35 H -0.5955 1.0028 0.4132 0.099 Uiso 1 calc R . . C36 C -0.4216(3) 0.8778(3) 0.43563(10) 0.0715(7) Uani 1 d . . . H36 H -0.4636 0.7821 0.4292 0.086 Uiso 1 calc R . . C37 C -0.5278(4) 1.2988(4) 0.42481(15) 0.1067(12) Uani 1 d . . . H37A H -0.5177 1.3345 0.3914 0.16 Uiso 1 calc R . . H37B H -0.4944 1.3766 0.4487 0.16 Uiso 1 calc R . . H37C H -0.6266 1.2774 0.4279 0.16 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 0.0717(4) 0.0471(3) 0.0556(3) 0.0049(3) 0.0235(3) 0.0003(3) Si1 0.0510(3) 0.0376(3) 0.0455(3) 0.0010(2) 0.0090(2) 0.0046(3) O1 0.0925(12) 0.0744(12) 0.0455(9) 0.0072(8) 0.0086(9) 0.0185(10) O2 0.0988(14) 0.0527(10) 0.1037(14) 0.0024(10) 0.0519(12) -0.0153(10) N1 0.0559(10) 0.0404(9) 0.0463(9) 0.0021(8) 0.0142(8) 0.0026(8) C1 0.0590(13) 0.0486(12) 0.0535(13) 0.0042(10) 0.0058(10) 0.0138(11) C2 0.0691(14) 0.0369(11) 0.0523(12) 0.0084(10) 0.0132(11) 0.0093(10) C3 0.0633(14) 0.0417(11) 0.0555(13) -0.0057(10) 0.0160(11) -0.0076(10) C4 0.0602(13) 0.0507(13) 0.0480(12) -0.0040(10) 0.0053(10) 0.0011(11) C11 0.0540(13) 0.0415(11) 0.0562(13) -0.0014(10) 0.0143(10) 0.0011(10) C12 0.0609(15) 0.090(2) 0.0681(16) 0.0009(15) 0.0128(13) 0.0075(15) C13 0.0611(17) 0.133(3) 0.094(2) -0.007(2) 0.0257(17) 0.0209(19) C14 0.0704(19) 0.119(3) 0.095(2) -0.031(2) 0.0343(17) 0.0027(18) C15 0.0765(19) 0.121(3) 0.0662(17) -0.0298(18) 0.0192(15) -0.0082(19) C16 0.0575(14) 0.095(2) 0.0635(16) -0.0117(15) 0.0127(12) 0.0063(14) C21 0.0552(12) 0.0392(10) 0.0463(11) 0.0022(9) 0.0054(10) 0.0022(10) C22 0.0901(18) 0.0414(12) 0.0551(14) 0.0014(10) 0.0227(13) 0.0017(12) C23 0.115(2) 0.0435(14) 0.0621(16) -0.0063(11) 0.0202(15) 0.0046(14) C24 0.106(2) 0.0386(12) 0.0666(16) 0.0008(12) 0.0000(15) -0.0086(14) C25 0.0790(17) 0.0528(14) 0.0611(15) 0.0096(12) 0.0077(13) -0.0151(13) C26 0.0598(13) 0.0510(13) 0.0534(13) 0.0011(10) 0.0112(11) -0.0018(11) C31 0.0534(13) 0.0522(13) 0.0498(12) -0.0031(10) 0.0123(10) -0.0008(10) C32 0.0505(13) 0.0539(14) 0.0723(16) -0.0046(12) 0.0004(12) 0.0020(11) C33 0.0638(15) 0.0537(14) 0.0755(17) -0.0022(13) 0.0048(13) 0.0032(12) C34 0.0628(16) 0.0744(18) 0.0666(16) 0.0020(14) 0.0038(13) 0.0148(14) C35 0.0527(15) 0.098(2) 0.094(2) -0.0032(18) -0.0126(15) 0.0005(16) C36 0.0605(16) 0.0710(18) 0.0819(19) -0.0108(15) 0.0030(14) -0.0115(14) C37 0.090(2) 0.101(3) 0.126(3) 0.016(2) -0.003(2) 0.036(2) 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 1.4316(18) . ? S1 O1 1.4321(18) . ? S1 N1 1.6598(17) . ? S1 C31 1.756(2) . ? Si1 C21 1.869(2) . ? Si1 C11 1.871(2) . ? Si1 C4 1.893(2) . ? Si1 C1 1.893(2) . ? N1 C3 1.487(3) . ? N1 C2 1.492(3) . ? C1 C2 1.506(3) . ? C2 C3 1.486(3) . ? C3 C4 1.505(3) . ? C11 C16 1.383(3) . ? C11 C12 1.386(3) . ? C12 C13 1.390(4) . ? C13 C14 1.359(4) . ? C14 C15 1.355(4) . ? C15 C16 1.385(4) . ? C21 C26 1.392(3) . ? C21 C22 1.393(3) . ? C22 C23 1.376(3) . ? C23 C24 1.375(4) . ? C24 C25 1.363(4) . ? C25 C26 1.387(3) . ? C31 C32 1.379(3) . ? C31 C36 1.383(3) . ? C32 C33 1.374(3) . ? C33 C34 1.383(3) . ? C34 C35 1.379(4) . ? C34 C37 1.511(4) . ? C35 C36 1.380(4) . ?