#------------------------------------------------------------------------------ #$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011215.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_2011215 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 995 _journal_page_last 996 _publ_section_title ; Piv-Pro\y[CH~2~-NH-O]Gly-NH^i^Pr ; loop_ _publ_author_name 'Corbier, Catherine' 'Didierjean, Claude' "Th\'evenet, Laurent" 'Vanderesse, Regis' 'Marraud, Michel' _chemical_name_common Piv-Pro\y[CH2-NH-O]Gly-NH^i^Pr _chemical_formula_sum 'C15 H29 N3 O3' _chemical_formula_weight 299.41 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' _cell_length_a 5.3860(5) _cell_length_b 11.470(2) _cell_length_c 27.539(3) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1701.3(4) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.169 _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 O2 .3926(4) .23774(17) .07053(7) .0442(5) Uani d . 1 . . O O3 .9164(4) .4192(2) .04322(9) .0580(6) Uani d . 1 . . O O1 .2749(5) .25799(18) .25725(7) .0562(6) Uani d . 1 . . O N1 .2908(4) .08643(17) .21961(8) .0383(5) Uani d . 1 . . N N3 .5056(5) .4479(2) .02998(10) .0468(6) Uani d D 1 . . N H3 .328(3) .416(3) .0294(14) .061 Uiso d D 1 . . H N2 .3164(5) .29575(19) .11501(8) .0453(6) Uani d D 1 . . N H2 .178(5) .348(3) .1018(12) .059 Uiso d D 1 . . H C12 .7006(5) .3856(2) .04434(10) .0431(6) Uani d . 1 . . C C6 .4081(5) .1432(2) .17694(10) .0397(6) Uani d . 1 . . C H6 .5377 .1974 .1876 .052 Uiso calc R 1 . . H C5 .2316(5) .1526(2) .25858(9) .0389(6) Uani d . 1 . . C C10 .2102(6) .2081(2) .14761(10) .0431(6) Uani d . 1 . . C H10A .1162 .1523 .1286 .056 Uiso calc R 1 . . H H10B .0961 .2461 .1698 .056 Uiso calc R 1 . . H C13 .5235(6) .5661(3) .01026(12) .0530(8) Uani d . 1 . . C H13 .6978 .5904 .0090 .069 Uiso calc R 1 . . H C1 .1008(5) .1012(3) .30359(11) .0475(7) Uani d . 1 . . C C9 .2741(7) -.0412(2) .21346(11) .0506(7) Uani d . 1 . . C H9A .1070 -.0689 .2198 .066 Uiso calc R 1 . . H H9B .3889 -.0813 .2349 .066 Uiso calc R 1 . . H C11 .6451(6) .2631(3) .06192(13) .0534(8) Uani d . 1 . . C H11A .7075 .2083 .0380 .069 Uiso calc R 1 . . H H11B .7366 .2499 .0918 .069 Uiso calc R 1 . . H C7 .5233(7) .0403(3) .15064(12) .0575(8) Uani d . 1 . . C H7A .5368 .0556 .1161 .075 Uiso calc R 1 . . H H7B .6870 .0229 .1634 .075 Uiso calc R 1 . . H C4 .1954(8) -.0178(3) .32134(14) .0700(10) Uani d . 1 . . C H4A .3667 -.0113 .3305 .091 Uiso calc R 1 . . H H4B .1792 -.0741 .2957 .091 Uiso calc R 1 . . H H4C .0992 -.0424 .3488 .091 Uiso calc R 1 . . H C8 .3446(8) -.0588(3) .16046(13) .0613(9) Uani d . 1 . . C H8A .4242 -.1338 .1556 .080 Uiso calc R 1 . . H H8B .1999 -.0537 .1396 .080 Uiso calc R 1 . . H C3 .1355(9) .1880(4) .34519(13) .0760(12) Uani d . 1 . . C H3A .3088 .1944 .3529 .099 Uiso calc R 1 . . H H3B .0463 .1613 .3732 .099 Uiso calc R 1 . . H H3C .0731 .2629 .3356 .099 Uiso calc R 1 . . H C14 .3775(11) .6485(3) .04224(18) .0863(13) Uani d . 1 . . C H14A .4540 .6527 .0737 .112 Uiso calc R 1 . . H H14B .2104 .6204 .0456 .112 Uiso calc R 1 . . H H14C .3753 .7246 .0278 .112 Uiso calc R 1 . . H C2 -.1714(6) .0938(6) .29024(17) .0955(18) Uani d . 1 . . C H2A -.1928 .0384 .2644 .124 Uiso calc R 1 . . H H2B -.2286 .1689 .2798 .124 Uiso calc R 1 . . H H2C -.2653 .0692 .3180 .124 Uiso calc R 1 . . H C15 .416(2) .5665(4) -.03952(14) .132(3) Uani d . 1 . . C H15A .5136 .5174 -.0603 .171 Uiso calc R 1 . . H H15B .4160 .6446 -.0520 .171 Uiso calc R 1 . . H H15C .2486 .5378 -.0383 .171 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 O2 .0472(11) .0398(9) .0454(10) -.0002(9) .0024(9) .0028(8) O3 .0357(10) .0630(13) .0752(14) -.0026(11) .0017(10) .0116(12) O1 .0694(15) .0398(10) .0594(11) -.0068(12) .0066(11) -.0005(8) N1 .0369(11) .0300(9) .0482(11) -.0010(10) .0008(10) .0092(8) N3 .0353(12) .0434(12) .0618(14) -.0006(11) .0025(11) .0166(11) N2 .0566(14) .0330(10) .0465(12) .0043(12) .0063(11) .0051(9) C12 .0388(13) .0448(14) .0458(13) .0017(13) .0065(12) .0052(11) C6 .0325(12) .0371(12) .0494(14) .0023(12) .0012(11) .0086(11) C5 .0298(12) .0390(13) .0479(13) -.0029(12) -.0021(11) .0077(10) C10 .0400(13) .0396(13) .0496(14) .0069(13) .0042(12) .0109(11) C13 .0462(15) .0431(15) .0696(18) -.0064(15) .0037(14) .0191(13) C1 .0316(13) .0607(17) .0501(14) -.0036(14) .0017(11) .0094(13) C9 .0568(18) .0307(12) .0643(16) -.0012(13) -.0017(15) .0071(11) C11 .0420(15) .0473(16) .0711(18) .0086(14) .0122(14) .0144(14) C7 .0558(18) .0535(17) .0630(17) .0232(16) .0121(15) .0089(14) C4 .068(2) .070(2) .072(2) -.009(2) .0076(19) .0344(18) C8 .077(2) .0377(14) .0690(18) .0118(16) .0012(19) -.0010(13) C3 .085(3) .090(3) .0534(17) -.006(3) .0084(19) .0026(17) C14 .105(4) .0549(19) .099(3) .008(3) -.004(3) -.005(2) C2 .0302(16) .177(6) .080(2) -.011(3) .0022(16) .015(3) C15 .267(9) .074(2) .054(2) -.014(5) -.008(4) .0246(19) 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 O2 C11 . 1.411(4) ? O2 N2 . 1.453(3) ? O3 C12 . 1.225(4) ? O1 C5 . 1.232(4) ? N1 C5 . 1.353(4) ? N1 C9 . 1.477(3) ? N1 C6 . 1.485(3) ? N3 C12 . 1.330(4) ? N3 C13 . 1.464(4) ? N2 C10 . 1.464(3) ? C12 C11 . 1.516(4) ? C6 C7 . 1.518(4) ? C6 C10 . 1.531(4) ? C5 C1 . 1.543(4) ? C13 C15 . 1.489(6) ? C13 C14 . 1.513(6) ? C1 C2 . 1.514(4) ? C1 C3 . 1.530(5) ? C1 C4 . 1.536(5) ? C9 C8 . 1.522(5) ? C7 C8 . 1.514(5) ? _cod_database_code 2011215