#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2006672.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_2006672 _journal_name_full 'Acta Crystallographica' _journal_year 1997 _journal_volume C53 _journal_page_first 1659 _journal_page_last 1661 _publ_section_title ; Two Cyclohexanespiro-5'-hydantoin Monohydrates ; loop_ _publ_author_name 'Gauthier, Ted J.' 'Yokum, T. Scott' 'Morales, Guillermo A.' 'McLaughlin, Mark L.' 'Liu, Yen-Hsiang' 'Fronczek, Frank R.' _chemical_formula_moiety 'C16 H17 N3 O2 , H2 O' _chemical_formula_sum 'C16 H19 N3 O3' _chemical_formula_weight 301.35 _symmetry_cell_setting monoclinic _symmetry_space_group_name_h-m 'P 21/c' _symmetry_space_group_name_hall '-P 2ybc' 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 11.9910(10) _cell_length_b 8.3535(7) _cell_length_c 15.1590(10) _cell_angle_alpha 90 _cell_angle_beta 94.731(8) _cell_angle_gamma 90 _cell_volume 1513.3(4) _cell_formula_units_z 4 _cell_measurement_temperature 296 _exptl_crystal_density_diffrn 1.323 _refine_ls_R_factor_obs .054 _refine_ls_wR_factor_obs .088 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 O1 .49091(9) .09330(10) .72827(9) .0437(3) Uani ? O2 .78050(10) .4490(2) .74643(9) .0490(4) Uani ? N1' .67410(10) .0689(2) .69646(9) .0324(3) Uani ? N1 .58290(10) .3410(2) .45710(10) .0490(4) Uani ? N3' .61970(10) .2991(2) .74850(10) .0367(4) Uani ? C2 .81940(10) .1943(2) .60950(10) .0329(4) Uani ? C2' .58580(10) .1454(2) .72450(10) .0327(4) Uani ? C3 .86490(10) .0374(2) .57600(10) .0437(5) Uani ? C4 .9552(2) -.0327(2) .64030(10) .0496(5) Uani ? C4' .72980(10) .3247(2) .73520(10) .0341(4) Uani ? C5 .91390(10) -.0560(2) .73190(10) .0437(5) Uani ? C5' .77480(10) .1674(2) .70140(10) .0298(4) Uani ? C6 .86670(10) .0980(2) .76660(10) .0364(4) Uani ? C7 .73620(10) .2765(2) .54550(10) .0345(4) Uani ? C8 .63230(10) .2275(2) .51310(10) .0457(5) Uani ? C9 .65540(10) .4671(2) .45140(10) .0421(5) Uani ? C10 .75270(10) .4301(2) .50630(10) .0346(4) Uani ? C11 .8417(2) .5383(2) .51070(10) .0422(5) Uani ? C12 .8319(2) .6772(2) .46160(10) .0544(6) Uani ? C13 .7335(2) .7121(2) .40950(10) .0601(6) Uani ? C14 .6448(2) .6095(2) .40410(10) .0533(5) Uani ? O1W .35670(10) .2282(2) .85650(9) .0538(4) Uani ? H1N .515(2) .326(3) .4310(10) .083(7) Uiso ? H1N' .6720(10) -.033(2) .6810(10) .056(6) Uiso ? H1W .304(2) .180(3) .871(2) .120(10) Uiso ? H2 .8870(10) .269(2) .6220(10) .031(4) Uiso ? H2W .376(2) .170(4) .810(2) .190(10) Uiso ? H3a .8020(10) -.036(2) .5650(10) .056(6) Uiso ? H3b .8970(10) .062(2) .5160(10) .062(6) Uiso ? H3N' .5720(10) .377(2) .7640(10) .071(7) Uiso ? H4a 1.0220(10) .038(2) .6450(10) .057(6) Uiso ? H4b .9810(10) -.132(2) .6190(10) .069(6) Uiso ? H5a .8520(10) -.142(2) .7280(10) .049(5) Uiso ? H5b .9790(10) -.094(2) .7710(10) .058(6) Uiso ? H6a .8390(10) .079(2) .8240(10) .037(5) Uiso ? H6b .9270(10) .178(2) .7730(10) .042(5) Uiso ? H8 .5940(10) .132(2) .5220(10) .053(6) Uiso ? H11 .9060(10) .515(2) .5480(10) .043(5) Uiso ? H12 .893(2) .751(3) .4670(10) .075(7) Uiso ? H13 .729(2) .817(2) .3780(10) .082(7) Uiso ? H14 .578(2) .636(2) .3700(10) .070(6) Uiso ? 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 O1 .0309(5) .0360(6) .0656(8) -.0034(5) .0124(5) .0035(6) O2 .0446(6) .0320(6) .0702(8) -.0083(6) .0038(6) -.0106(6) N1' .0306(6) .0230(6) .0444(7) -.0002(6) .0075(6) -.0008(6) N1 .0375(7) .0640(10) .0440(8) .0033(8) -.0058(7) .0022(8) N3' .0329(6) .0281(7) .0501(8) .0028(6) .0096(6) -.0033(7) C2 .0294(7) .0334(8) .0363(8) -.0011(7) .0047(6) .0043(7) C2' .0318(7) .0281(8) .0387(8) .0008(7) .0058(7) .0041(7) C3 .0431(9) .0470(10) .0418(9) .0129(8) .0105(8) .0015(9) C4 .0435(9) .0560(10) .0510(10) .0183(9) .0111(8) .0040(10) C4' .0324(8) .0303(8) .0393(8) -.0008(7) .0024(7) -.0013(7) C5 .0411(9) .0440(10) .0455(9) .0135(8) .0030(8) .0071(9) C5' .0283(7) .0254(7) .0358(8) -.0017(6) .0038(6) .0010(7) C6 .0355(8) .0372(9) .0367(8) .0020(8) .0030(7) .0043(8) C7 .0324(7) .0376(9) .0338(8) .0019(7) .0043(6) .0027(7) C8 .0402(9) .0520(10) .0440(10) -.0045(9) .0016(8) .0060(9) C9 .0468(9) .0460(10) .0329(8) .0110(9) .0021(7) -.0030(8) C10 .0392(8) .0349(8) .0300(8) .0064(7) .0054(6) -.0018(7) C11 .0489(9) .0381(9) .0397(9) .0018(9) .0040(8) -.0011(8) C12 .0780(10) .0370(10) .0490(10) -.0060(10) .0090(10) -.0005(9) C13 .099(2) .0370(10) .0440(10) .0140(10) .0060(10) .0051(9) C14 .0710(10) .0510(10) .0370(10) .0230(10) -.0026(9) .0028(9) O1W .0518(7) .0429(7) .0673(8) .0014(7) .0085(7) .0037(7) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag O1 C2' 1.224(2) yes O1W H1W .80(2) no O1W H2W .90(3) no O2 C4' 1.208(2) yes N1' C2' 1.336(2) yes N1' C5' 1.458(2) yes N1' H1N' .88(2) no N1 C8 1.374(2) yes N1 C9 1.372(2) yes N1 H1N .88(2) no N3' C2' 1.386(2) yes N3' C4' 1.368(2) yes N3' H3N' .91(2) no C2 C3 1.523(3) no C2 C5' 1.549(2) no C2 C7 1.500(2) no C2 H2 1.030(10) no C3 C4 1.514(3) no C3 H3a .98(2) no C3 H3b 1.03(2) no C4 C5 1.524(3) no C4 H4a 1.00(2) no C4 H4b .95(2) no C4' C5' 1.525(2) yes C5 C6 1.518(3) no C5 H5a 1.03(2) no C5 H5b .99(2) no C5' C6 1.532(2) no C6 H6a .98(2) no C6 H6b .99(2) no C7 C8 1.363(2) no C7 C10 1.434(2) no C8 H8 .94(2) no C9 C10 1.410(2) no C9 C14 1.390(3) no C10 C11 1.396(2) no C11 C12 1.378(3) no C11 H11 .93(2) no C12 C13 1.396(3) no C12 H12 .95(2) no C13 C14 1.363(3) no C13 H13 1.00(2) no C14 H14 .95(2) no