#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2011849.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_2011849 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 487 _journal_page_last 488 _publ_section_title ; tert-Butyloxycarbonyl-\a-aminoisobutyrate benzyl ester ; loop_ _publ_author_name 'Leduc, Anne-Marie' 'Mashuta, Mark S.' 'Spatola, Arno F.' _chemical_name_common ; Boc-Aib-Obzl ; _chemical_formula_moiety 'C16 H23 N O4' _chemical_formula_sum 'C16 H23 N O4' _chemical_formula_weight 293.35 _chemical_melting_point '349-350' _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 9.273(3) _cell_length_b 9.333(3) _cell_length_c 10.372(4) _cell_angle_alpha 94.16(2) _cell_angle_beta 112.17(2) _cell_angle_gamma 93.09(2) _cell_volume 825.9(4) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.180 _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 N1 .1726(2) .91661(17) 1.14755(18) .0450(4) Uani d . 1 . . N H1N .093(3) .940(2) 1.150(2) .059(7) Uiso d . 1 . . H O1 .16959(16) .94942(14) .88954(15) .0505(4) Uani d . 1 . . O C1 .1747(3) 1.1380(2) .7463(2) .0540(5) Uani d . 1 . . C O2 .2947(2) .75086(17) .8951(2) .0824(6) Uani d . 1 . . O C2 .0357(3) 1.1711(3) .6479(3) .0698(7) Uani d . 1 . . C H2A -.0404 1.0977 .5962 .084 Uiso calc R 1 . . H O3 .42378(17) .99491(16) 1.20007(18) .0646(5) Uani d . 1 . . O C3 .0089(4) 1.3137(4) .6256(3) .0881(9) Uani d . 1 . . C H3A -.0849 1.3355 .5585 .106 Uiso calc R 1 . . H O4 .27024(16) 1.11710(14) 1.28722(15) .0546(4) Uani d . 1 . . O C4 .1189(5) 1.4214(3) .7011(4) .0908(10) Uani d . 1 . . C H4A .1001 1.5168 .6856 .109 Uiso calc R 1 . . H C5 .2563(4) 1.3908(3) .7994(4) .0835(9) Uani d . 1 . . C H5A .3311 1.4652 .8514 .100 Uiso calc R 1 . . H C6 .2848(3) 1.2499(3) .8218(3) .0670(7) Uani d . 1 . . C H6A .3794 1.2296 .8888 .080 Uiso calc R 1 . . H C7 .2067(3) .9854(3) .7703(3) .0729(7) Uani d . 1 . . C H7A .1432 .9219 .6877 .088 Uiso calc R 1 . . H H7B .3159 .9734 .7893 .088 Uiso calc R 1 . . H C8 .2225(2) .8268(2) .9414(2) .0483(5) Uani d . 1 . . C C9 .1714(2) .78836(19) 1.0587(2) .0428(5) Uani d . 1 . . C C10 .0028(2) .7213(2) .9897(2) .0548(5) Uani d . 1 . . C H10A -.0621 .7900 .9362 .082 Uiso calc R 1 . . H H10B -.0337 .6948 1.0605 .082 Uiso calc R 1 . . H H10C -.0018 .6371 .9289 .082 Uiso calc R 1 . . H C11 .2745(3) .6788(2) 1.1428(3) .0602(6) Uani d . 1 . . C H11A .3805 .7207 1.1860 .090 Uiso calc R 1 . . H H11B .2694 .5948 1.0816 .090 Uiso calc R 1 . . H H11C .2383 .6520 1.2138 .090 Uiso calc R 1 . . H C12 .3008(2) 1.0093(2) 1.2112(2) .0452(5) Uani d . 1 . . C C13 .3860(3) 1.2415(2) 1.3573(2) .0572(6) Uani d . 1 . . C C14 .4277(3) 1.3174(2) 1.2519(3) .0650(6) Uani d . 1 . . C H14A .4859 1.2569 1.2143 .097 Uiso calc R 1 . . H H14C .4901 1.4060 1.2963 .097 Uiso calc R 1 . . H H14B .3338 1.3380 1.1776 .097 Uiso calc R 1 . . H C15 .2952(4) 1.3352(3) 1.4188(3) .0945(10) Uani d . 1 . . C H15A .2066 1.3647 1.3446 .142 Uiso calc R 1 . . H H15C .3614 1.4188 1.4722 .142 Uiso calc R 1 . . H H15B .2601 1.2815 1.4786 .142 Uiso calc R 1 . . H C16 .5275(4) 1.1923(3) 1.4696(3) .0987(11) Uani d . 1 . . C H16A .5825 1.1337 1.4270 .148 Uiso calc R 1 . . H H16B .4947 1.1372 1.5299 .148 Uiso calc R 1 . . H H16C .5952 1.2750 1.5235 .148 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 N1 .0408(9) .0415(9) .0544(11) -.0010(7) .0220(8) -.0028(7) O1 .0592(9) .0484(8) .0563(9) .0122(6) .0338(7) .0120(6) C1 .0664(14) .0560(12) .0548(13) .0094(10) .0388(11) .0119(10) O2 .1197(15) .0545(10) .1135(15) .0291(10) .0860(13) .0162(9) C2 .0708(16) .0865(18) .0573(15) .0013(13) .0311(13) .0077(13) O3 .0413(8) .0562(9) .0922(12) -.0007(6) .0243(8) -.0076(8) C3 .089(2) .117(3) .0771(19) .0443(19) .0433(17) .0433(19) O4 .0583(9) .0465(8) .0587(9) -.0080(6) .0269(7) -.0109(7) C4 .131(3) .0698(18) .111(3) .0330(19) .083(2) .0346(18) C5 .105(2) .0640(16) .105(2) -.0095(16) .070(2) .0006(15) C6 .0624(14) .0782(17) .0705(16) .0043(12) .0364(13) .0103(13) C7 .109(2) .0633(15) .0740(17) .0187(14) .0625(16) .0154(12) C8 .0527(11) .0377(10) .0596(13) .0029(9) .0282(10) .0006(9) C9 .0428(10) .0365(9) .0491(11) .0002(8) .0184(9) .0013(8) C10 .0494(12) .0471(12) .0648(14) -.0064(9) .0208(10) -.0004(10) C11 .0645(14) .0486(12) .0653(14) .0116(10) .0205(11) .0111(10) C12 .0468(11) .0401(10) .0466(11) .0010(8) .0160(9) .0039(8) C13 .0650(14) .0449(11) .0523(13) -.0097(10) .0161(11) -.0068(9) C14 .0674(15) .0500(12) .0749(16) -.0044(11) .0259(12) .0052(11) C15 .117(2) .0716(17) .103(2) -.0237(16) .063(2) -.0384(16) C16 .106(2) .0754(18) .0682(18) -.0176(16) -.0151(16) .0042(14) 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 N1 C12 . 1.346(2) yes N1 C9 . 1.454(2) yes N1 H1N . .80(2) no O1 C8 . 1.338(2) yes O1 C7 . 1.459(3) yes C1 C2 . 1.377(3) no C1 C6 . 1.382(3) no C1 C7 . 1.489(3) yes O2 C8 . 1.194(2) yes C2 C3 . 1.387(4) no C2 H2A . .9300 no O3 C12 . 1.202(2) yes C3 C4 . 1.355(4) no C3 H3A . .9300 no O4 C12 . 1.341(2) yes O4 C13 . 1.477(2) yes C4 C5 . 1.359(4) no C4 H4A . .9300 no C5 C6 . 1.374(4) no C5 H5A . .9300 no C6 H6A . .9300 no C7 H7A . .9700 no C7 H7B . .9700 no C8 C9 . 1.521(3) yes C9 C11 . 1.525(3) no C9 C10 . 1.528(3) no C10 H10A . .9600 no C10 H10B . .9600 no C10 H10C . .9600 no C11 H11A . .9600 no C11 H11B . .9600 no C11 H11C . .9600 no C13 C14 . 1.500(3) no C13 C16 . 1.509(4) no C13 C15 . 1.511(3) no C14 H14A . .9600 no C14 H14C . .9600 no C14 H14B . .9600 no C15 H15A . .9600 no C15 H15C . .9600 no C15 H15B . .9600 no C16 H16A . .9600 no C16 H16B . .9600 no C16 H16C . .9600 no _cod_database_code 2011849