#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2007362.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_2007362 _journal_name_full 'Acta Crystallographica' _journal_year 1998 _journal_volume C54 _journal_page_first 803 _journal_page_last 805 _publ_section_title ; Methyl 2-(2-Methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-b]pyrrole- 6a-carboxylate ; loop_ _publ_author_name 'Matos Beja, A.' 'Paix\~ao*, J. A.' 'Ramos Silva, M.' 'Alte da Veiga, L.' "Gonsalves, A. M. A. D'A. Rocha" 'Pinho e Melo, T. M. V. D.' 'Cabral, A. M. T. D. P. V.' _chemical_formula_moiety 'C15 H19 N O3 S' _chemical_formula_sum 'C15 H19 N O3 S' _chemical_formula_weight 293.37 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 7.7869(12) _cell_length_b 9.6947(13) _cell_length_c 9.849(2) _cell_angle_alpha 93.036(14) _cell_angle_beta 102.402(15) _cell_angle_gamma 98.478(13) _cell_volume 715.5(2) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.362 _diffrn_ambient_temperature 293(2) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol S1 .30977(7) .08145(5) .56930(5) .04533(16) Uani d . 1 . . S O1 .50412(19) -.18515(17) .94385(16) .0576(4) Uani d . 1 . . O O2 .60986(16) -.05040(15) .79524(14) .0442(3) Uani d . 1 . . O O3 .16335(17) -.50119(13) .84090(14) .0443(3) Uani d . 1 . . O N1 .16113(19) -.20684(15) .80334(15) .0303(3) Uani d . 1 . . N H1 .213(3) -.261(2) .853(2) .036 Uiso d . 1 . . H C1 .2985(2) -.12546(17) .74476(17) .0285(4) Uani d . 1 . . C C2 .0345(2) -.28977(18) .68345(17) .0318(4) Uani d . 1 . . C H2 -.0425 -.2267 .6372 .038 Uiso calc R 1 . . H C3 .1489(2) -.32838(19) .58288(19) .0378(4) Uani d . 1 . . C H3A .2067 -.4074 .6118 .045 Uiso calc R 1 . . H H3B .0778 -.3506 .4884 .045 Uiso calc R 1 . . H C4 .2854(2) -.19507(18) .59365(17) .0319(4) Uani d . 1 . . C H4 .4010 -.2186 .5851 .038 Uiso calc R 1 . . H C5 .2249(3) -.0931(2) .48690(19) .0417(5) Uani d . 1 . . C H5A .0958 -.1071 .4593 .050 Uiso calc R 1 . . H H5B .2713 -.1078 .4044 .050 Uiso calc R 1 . . H C6 .2623(2) .02645(18) .73129(19) .0355(4) Uani d . 1 . . C H6A .3376 .0878 .8091 .043 Uiso calc R 1 . . H H6B .1389 .0307 .7321 .043 Uiso calc R 1 . . H C7 .4801(2) -.12588(18) .84011(18) .0319(4) Uani d . 1 . . C C8 .7881(2) -.0415(2) .8792(2) .0499(5) Uani d . 1 . . C H8A .8713 .0108 .8345 .075 Uiso calc R 1 . . H H8B .8162 -.1341 .8897 .075 Uiso calc R 1 . . H H8C .7954 .0045 .9695 .075 Uiso calc R 1 . . H C9 -.0854(2) -.41072(18) .72294(17) .0327(4) Uani d . 1 . . C C10 -.2683(3) -.4234(2) .6774(2) .0448(5) Uani d . 1 . . C H10 -.3153 -.3542 .6264 .054 Uiso calc R 1 . . H C11 -.3840(3) -.5362(3) .7053(3) .0600(6) Uani d . 1 . . C H11 -.5064 -.5436 .6714 .072 Uiso calc R 1 . . H C12 -.3154(3) -.6364(2) .7833(3) .0591(6) Uani d . 1 . . C H12 -.3918 -.7114 .8040 .071 Uiso calc R 1 . . H C13 -.1340(3) -.6269(2) .8313(2) .0475(5) Uani d . 1 . . C H13 -.0887 -.6951 .8849 .057 Uiso calc R 1 . . H C14 -.0184(2) -.51619(18) .80005(19) .0360(4) Uani d . 1 . . C C15 .2395(3) -.6097(2) .9112(2) .0568(6) Uani d . 1 . . C H15A .3670 -.5881 .9285 .085 Uiso calc R 1 . . H H15B .1989 -.6967 .8542 .085 Uiso calc R 1 . . H H15C .2038 -.6175 .9983 .085 Uiso calc 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 S1 .0447(3) .0419(3) .0498(3) .0037(2) .0098(2) .0214(2) O1 .0439(8) .0710(10) .0509(9) -.0004(7) -.0045(7) .0328(8) O2 .0267(6) .0624(9) .0417(7) .0024(6) .0040(5) .0176(6) O3 .0405(7) .0405(7) .0543(8) .0104(6) .0100(6) .0174(6) N1 .0322(8) .0302(8) .0278(7) .0016(6) .0072(6) .0039(6) C1 .0291(8) .0289(8) .0277(8) .0038(7) .0071(7) .0049(7) C2 .0323(9) .0324(9) .0294(9) .0030(7) .0051(7) .0048(7) C3 .0454(11) .0367(10) .0295(9) .0003(8) .0092(8) .0005(7) C4 .0306(9) .0379(9) .0276(9) .0041(7) .0079(7) .0037(7) C5 .0394(10) .0520(12) .0313(9) .0001(9) .0056(8) .0130(8) C6 .0346(9) .0334(9) .0402(10) .0085(7) .0091(8) .0079(8) C7 .0334(9) .0309(9) .0303(9) .0047(7) .0047(7) .0037(7) C8 .0279(10) .0657(14) .0520(12) .0034(9) .0017(9) .0096(10) C9 .0340(9) .0322(9) .0303(9) -.0001(7) .0078(7) .0005(7) C10 .0358(10) .0511(12) .0443(11) .0025(9) .0050(8) .0064(9) C11 .0365(11) .0699(15) .0657(15) -.0127(11) .0091(10) .0026(12) C12 .0566(14) .0494(13) .0662(15) -.0194(11) .0225(12) .0009(11) C13 .0605(13) .0331(10) .0490(12) -.0016(9) .0183(10) .0065(9) C14 .0409(10) .0316(9) .0352(9) .0018(8) .0114(8) -.0004(7) C15 .0651(14) .0490(12) .0636(14) .0272(11) .0153(12) .0180(11) 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 S1 C6 . 1.803(2) yes S1 C5 . 1.803(2) yes O1 C7 . 1.192(2) ? O2 C7 . 1.327(2) ? O2 C8 . 1.443(2) ? O3 C14 . 1.369(2) ? O3 C15 . 1.422(2) ? N1 C1 . 1.471(2) yes N1 C2 . 1.476(2) yes N1 H1 . .82(2) ? C1 C7 . 1.521(2) ? C1 C6 . 1.547(2) ? C1 C4 . 1.578(2) ? C2 C9 . 1.510(2) ? C2 C3 . 1.534(2) ? C2 H2 . .9800 ? C3 C4 . 1.531(2) ? C3 H3A . .9700 ? C3 H3B . .9700 ? C4 C5 . 1.530(2) ? C4 H4 . .9800 ? C5 H5A . .9700 ? C5 H5B . .9700 ? C6 H6A . .9700 ? C6 H6B . .9700 ? C8 H8A . .9600 ? C8 H8B . .9600 ? C8 H8C . .9600 ? C9 C10 . 1.383(3) ? C9 C14 . 1.401(2) ? C10 C11 . 1.390(3) ? C10 H10 . .9300 ? C11 C12 . 1.369(3) ? C11 H11 . .9300 ? C12 C13 . 1.378(3) ? C12 H12 . .9300 ? C13 C14 . 1.387(3) ? C13 H13 . .9300 ? C15 H15A . .9600 ? C15 H15B . .9600 ? C15 H15C . .9600 ?