#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2008573.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_2008573 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1999 _journal_volume 55 _journal_page_first 980 _journal_page_last 983 _publ_section_title ; Two new 2,3-substituted 5-norbornenes ; _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 'Zukerman-Schpector*, J.' 'Gruber, Jonas' 'Camilo, Fernanda Ferraz' _chemical_formula_moiety 'C15 H15 N O3 S' _chemical_formula_sum 'C15 H15 N O3 S' _chemical_formula_weight 289.34 _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 9.7630(10) _cell_length_b 12.097(2) _cell_length_c 12.1640(10) _cell_angle_alpha 90.00 _cell_angle_beta 107.292(8) _cell_angle_gamma 90.00 _cell_volume 1371.7(3) _cell_formula_units_Z 4 _cell_measurement_temperature 293 _exptl_crystal_density_diffrn 1.401 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 S .70472(11) .04920(10) .25782(9) .0584(4) Uani d . 1 . . S N .0333(3) -.1907(3) -.0358(3) .0459(8) Uani d . 1 . . N O1 -.0475(3) -.2577(3) -.0133(2) .0657(9) Uani d . 1 . . O O2 .0423(3) -.1765(3) -.1328(2) .0736(10) Uani d . 1 . . O O3 .7201(3) .1248(3) .4602(2) .0765(10) Uani d . 1 . . O C1 .4584(4) .2641(3) .3723(3) .0451(10) Uani d . 1 . . C H1 .5004 .3316 .3516 .054 Uiso calc R 1 . . H C2 .4929(3) .1545(3) .3172(3) .0372(9) Uani d . 1 . . C H2 .4716 .1662 .2341 .045 Uiso calc R 1 . . H C3 .3819(3) .0714(3) .3375(3) .0350(8) Uani d . 1 . . C H3 .4332 .0187 .3966 .042 Uiso calc R 1 . . H C4 .2888(4) .1490(3) .3922(3) .0444(10) Uani d . 1 . . C H4 .1925 .1221 .3874 .053 Uiso calc R 1 . . H C5 .3833(4) .1772(3) .5108(3) .0491(10) Uani d . 1 . . C H5 .3728 .1517 .5800 .059 Uiso calc R 1 . . H C6 .4844(4) .2450(3) .4989(3) .0514(11) Uani d . 1 . . C H6 .5581 .2753 .5582 .062 Uiso calc R 1 . . H C7 .2955(4) .2568(3) .3296(4) .0528(11) Uani d . 1 . . C H7A .2488 .3176 .3562 .063 Uiso calc R 1 . . H H7B .2585 .2498 .2466 .063 Uiso calc R 1 . . H C8 .6454(4) .1147(3) .3633(3) .0387(9) Uani d . 1 . . C C9 .8833(4) .0089(4) .3380(3) .0564(11) Uani d . 1 . . C H9A .9268 .0665 .3913 .085 Uiso calc R 1 . . H H9B .9391 -.0033 .2861 .085 Uiso calc R 1 . . H H9C .8798 -.0579 .3796 .085 Uiso calc R 1 . . H C10 .2929(3) .0062(3) .2346(3) .0335(8) Uani d . 1 . . C C11 .2807(4) .0292(3) .1206(3) .0437(9) Uani d . 1 . . C H11 .3299 .0893 .1033 .052 Uiso calc R 1 . . H C12 .1968(4) -.0351(3) .0319(3) .0443(9) Uani d . 1 . . C H12 .1902 -.0189 -.0443 .053 Uiso calc R 1 . . H C13 .1238(4) -.1230(3) .0583(3) .0365(8) Uani d . 1 . . C C14 .1331(4) -.1482(3) .1693(3) .0441(9) Uani d . 1 . . C H14 .0824 -.2078 .1857 .053 Uiso calc R 1 . . H C15 .2181(4) -.0846(3) .2571(3) .0427(9) Uani d . 1 . . C H15 .2257 -.1027 .3330 .051 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 S .0504(6) .0794(8) .0421(6) .0164(6) .0086(5) -.0124(5) N .0441(19) .048(2) .0426(19) .0003(16) .0080(15) -.0095(16) O1 .068(2) .0606(19) .0635(19) -.0274(17) .0120(16) -.0049(15) O2 .081(2) .100(3) .0392(17) -.0264(19) .0160(15) -.0192(17) O3 .0486(17) .140(3) .0360(15) .0156(18) .0054(13) -.0163(18) C1 .045(2) .031(2) .057(3) -.0013(17) .0132(18) -.0023(18) C2 .041(2) .042(2) .0285(18) -.0010(17) .0097(15) -.0007(15) C3 .0359(19) .037(2) .0324(19) .0052(16) .0112(15) .0016(15) C4 .041(2) .048(2) .049(2) .0011(18) .0214(18) -.0072(18) C5 .054(3) .051(3) .046(2) .010(2) .020(2) -.0144(19) C6 .057(3) .046(2) .047(2) .008(2) .0094(19) -.0169(19) C7 .046(2) .046(2) .061(3) .017(2) .0086(19) -.001(2) C8 .0305(18) .047(2) .038(2) -.0005(17) .0099(16) -.0002(17) C9 .035(2) .069(3) .060(3) .013(2) .0072(19) .001(2) C10 .0335(18) .0329(19) .0333(19) .0024(16) .0088(15) .0004(16) C11 .050(2) .042(2) .040(2) -.0128(18) .0138(17) .0015(17) C12 .050(2) .054(2) .0279(18) -.002(2) .0107(16) .0036(18) C13 .038(2) .034(2) .036(2) .0023(17) .0091(16) -.0025(16) C14 .052(2) .039(2) .043(2) -.0048(18) .0163(18) .0018(17) C15 .052(2) .045(2) .0289(19) -.0027(19) .0089(17) .0007(17) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag S C8 1.747(4) yes S C9 1.794(4) yes N O1 1.218(4) yes N O2 1.221(4) yes N C13 1.470(4) yes O3 C8 1.194(4) yes C1 C6 1.502(5) no C1 C7 1.522(5) no C1 C2 1.566(5) no C2 C8 1.505(5) no C2 C3 1.551(5) no C3 C10 1.515(4) no C3 C4 1.584(5) no C4 C5 1.503(5) no C4 C7 1.521(5) no C5 C6 1.323(5) yes C10 C11 1.384(5) no C10 C15 1.390(5) no C11 C12 1.384(5) no C12 C13 1.371(5) no C13 C14 1.360(5) no C14 C15 1.377(5) no _cod_database_code 2008573