#------------------------------------------------------------------------------ #$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2200245.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_2200245 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first o222 _journal_page_last o224 _publ_section_title ; (S)-O-Succinimidyl N-[2-(tert-butoxycarbonylamino)propyl]carbamate ; _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _[local]_cod_cif_authors_sg_H-M 'P 21' loop_ _publ_author_name 'Menschise, Valeria' 'Didierjean, Claude' 'Semetey, Vincent' 'Guichard, Gilles' 'Briand, Jean-Paul' 'Aubry, Andre' _chemical_formula_moiety 'C13 H21 N3 O6' _chemical_formula_sum 'C13 H21 N3 O6' _chemical_formula_iupac 'C13 H21 N3 O6' _chemical_formula_weight 315.33 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 5.1260(2) _cell_length_b 8.5650(4) _cell_length_c 18.7540(9) _cell_angle_alpha 90.00 _cell_angle_beta 91.996(3) _cell_angle_gamma 90.00 _cell_volume 822.88(6) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.273 _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 C1 -.2288(4) .3268(3) .57925(13) .0505(6) Uani d . 1 . . C C2 -.0629(5) .4397(4) .53911(19) .0799(10) Uani d . 1 . . C H2A .0275 .3847 .5028 .104 Uiso calc R 1 . . H H2B .0617 .4879 .5716 .104 Uiso calc R 1 . . H H2C -.1723 .5186 .5173 .104 Uiso calc R 1 . . H C3 -.4126(5) .2386(4) .52903(14) .0640(7) Uani d . 1 . . C H3A -.3143 .1870 .4933 .083 Uiso calc R 1 . . H H3B -.5334 .3103 .5065 .083 Uiso calc R 1 . . H H3C -.5071 .1624 .5554 .083 Uiso calc R 1 . . H C4 -.3705(6) .4101(4) .63710(17) .0717(8) Uani d . 1 . . C H4A -.2470 .4659 .6671 .093 Uiso calc R 1 . . H H4B -.4612 .3352 .6652 .093 Uiso calc R 1 . . H H4C -.4937 .4823 .6159 .093 Uiso calc R 1 . . H O1 -.0307(3) .2195(2) .61109(9) .0533(5) Uani d . 1 . . O C5 -.0988(4) .1042(3) .65552(13) .0464(6) Uani d . 1 . . C O2 -.3204(3) .0650(3) .66664(11) .0680(6) Uani d . 1 . . O N1 .1146(3) .0388(3) .68556(11) .0497(5) Uani d D 1 . . N H1 .283(3) .081(4) .6670(12) .065 Uiso d D 1 . . H C6 .1006(4) -.0925(3) .73422(12) .0487(6) Uani d . 1 . . C H6 -.0739 -.0946 .7539 .063 Uiso calc R 1 . . H C7 .1472(7) -.2466(4) .69701(19) .0802(10) Uani d . 1 . . C H7A .0171 -.2611 .6596 .104 Uiso calc R 1 . . H H7B .1369 -.3303 .7308 .104 Uiso calc R 1 . . H H7C .3173 -.2459 .6771 .104 Uiso calc R 1 . . H C8 .3002(4) -.0704(3) .79532(12) .0484(6) Uani d . 1 . . C H8A .2844 -.1552 .8292 .063 Uiso calc R 1 . . H H8B .4745 -.0741 .7768 .063 Uiso calc R 1 . . H N2 .2643(3) .0775(3) .83175(11) .0507(5) Uani d D 1 . . N H2 .081(3) .121(4) .8364(13) .066 Uiso d D 1 . . H C9 .4632(5) .1632(3) .85544(13) .0507(6) Uani d . 1 . . C O3 .6921(3) .1383(3) .85408(11) .0694(6) Uani d . 1 . . O O4 .3633(3) .2988(2) .88774(10) .0644(5) Uani d . 1 . . O N3 .5616(4) .3975(3) .91066(11) .0584(6) Uani d . 1 . . N C10 .6574(6) .5138(4) .86724(16) .0653(8) Uani d . 1 . . C O5 .5707(6) .5414(4) .80823(12) .1015(8) Uani d . 1 . . O C11 .8740(5) .5889(4) .90923(16) .0725(8) Uani d . 1 . . C H11A .8381 .6990 .9161 .094 Uiso calc R 1 . . H H11B 1.0368 .5789 .8848 .094 Uiso calc R 1 . . H C12 .8908(5) .5049(4) .98018(15) .0709(9) Uani d . 1 . . C H12A 1.0620 .4583 .9879 .092 Uiso calc R 1 . . H H12B .8601 .5769 1.0189 .092 Uiso calc R 1 . . H C13 .6842(5) .3813(4) .97655(15) .0606(7) Uani d . 1 . . C O6 .6276(4) .2834(3) 1.01994(12) .0886(7) Uani d . 1 . . O 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 C1 .0311(10) .0514(14) .0686(15) .0023(10) -.0046(10) .0046(13) C2 .0481(14) .079(2) .112(2) .0056(15) -.0033(14) .042(2) C3 .0483(13) .0763(19) .0667(17) .0101(14) -.0066(11) -.0067(16) C4 .0622(16) .0658(18) .087(2) .0080(15) -.0030(14) -.0172(18) O1 .0290(7) .0590(11) .0718(11) .0008(7) .0004(7) .0189(10) C5 .0313(12) .0510(15) .0566(13) -.0035(10) -.0002(9) .0027(12) O2 .0287(8) .0807(14) .0947(13) -.0057(9) .0038(8) .0272(12) N1 .0289(8) .0587(13) .0614(12) -.0017(9) .0021(8) .0118(11) C6 .0411(11) .0487(14) .0564(13) -.0054(11) .0004(10) .0034(13) C7 .103(2) .0571(19) .079(2) -.0039(17) -.0194(17) -.0078(17) C8 .0413(11) .0508(15) .0531(13) .0011(11) .0014(9) .0025(12) N2 .0334(10) .0598(14) .0589(12) .0016(9) .0003(8) -.0079(11) C9 .0413(13) .0609(17) .0498(13) .0011(12) .0015(10) -.0048(12) O3 .0344(9) .0810(14) .0929(14) .0008(9) .0027(8) -.0244(12) O4 .0463(9) .0648(13) .0819(12) .0027(9) -.0021(8) -.0224(11) N3 .0545(12) .0590(14) .0613(13) -.0045(11) -.0046(10) -.0099(12) C10 .0690(17) .0602(19) .0667(18) .0091(15) .0035(13) -.0066(16) O5 .130(2) .099(2) .0745(14) .0048(16) -.0167(14) .0116(15) C11 .0668(17) .065(2) .086(2) -.0044(15) .0131(14) -.0089(18) C12 .0575(15) .091(2) .0638(17) -.0073(16) .0008(12) -.0215(18) C13 .0527(14) .072(2) .0568(15) .0036(14) .0036(12) -.0066(16) O6 .0862(14) .108(2) .0720(14) -.0075(14) .0033(11) .0133(15) 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 C1 O1 . 1.479(3) ? C1 C4 . 1.507(4) ? C1 C2 . 1.507(4) ? C1 C3 . 1.511(3) ? C2 H2A . .9600 ? C2 H2B . .9600 ? C2 H2C . .9600 ? C3 H3A . .9600 ? C3 H3B . .9600 ? C3 H3C . .9600 ? C4 H4A . .9600 ? C4 H4B . .9600 ? C4 H4C . .9600 ? O1 C5 . 1.346(3) ? C5 O2 . 1.210(3) ? C5 N1 . 1.336(3) ? N1 C6 . 1.451(3) ? N1 H1 . 1.010(10) ? C6 C7 . 1.516(4) ? C6 C8 . 1.521(3) ? C6 H6 . .9800 ? C7 H7A . .9600 ? C7 H7B . .9600 ? C7 H7C . .9600 ? C8 N2 . 1.454(3) ? C8 H8A . .9700 ? C8 H8B . .9700 ? N2 C9 . 1.321(3) ? N2 H2 . 1.016(10) ? C9 O3 . 1.194(3) ? C9 O4 . 1.415(3) ? O4 N3 . 1.379(3) ? N3 C13 . 1.374(3) ? N3 C10 . 1.387(4) ? C10 O5 . 1.202(4) ? C10 C11 . 1.486(4) ? C11 C12 . 1.513(4) ? C11 H11A . .9700 ? C11 H11B . .9700 ? C12 C13 . 1.498(4) ? C12 H12A . .9700 ? C12 H12B . .9700 ? C13 O6 . 1.210(4) ? _cod_database_code 2200245