#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200282.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_2200282
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  o492
_journal_page_last  o494
_publ_section_title
;
Tripeptide Z-Aib-Aib-Hyp-OMe
;
loop_
_publ_author_name
  'Ge\&smann, Renate'
  'Br\"uckner, Hans'
  'Kokkinidis, Michael'
_chemical_name_common
;
Methyl 1-{N-[N-(benzyloxycarbonyl)-\a-aminoisobutyryl]-\a-aminoisobutyryl}-
4-hydroxypyrrolidine-2-carboxylate ethanol solvate
;
_chemical_formula_moiety  'C22 H31 N3 O7,C2 H6 O1'
_chemical_formula_sum  'C24 H37 N3 O8'
_chemical_formula_iupac  'C22 H31 N3 O7,C2 H6 O1'
_chemical_formula_weight  495.57
_symmetry_cell_setting  tetragonal
_symmetry_space_group_name_H-M  'P 41'
_symmetry_space_group_name_Hall  'P 41'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-y, x, z+1/4'
  '-x, -y, z+1/2'
  'y, -x, z+3/4'
_cell_length_a  11.698(2)
_cell_length_b  11.698(2)
_cell_length_c  19.643(15)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  2688(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  293
_exptl_crystal_density_diffrn  1.225
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
  C01  .4380(6)  .6978(6)  .1753(4)  .0811(18) Uani d . 1 . . C
  H01  .4888  .7475  .1541  .10(3) Uiso calc R 1 . . H
  C02  .3987(8)  .6033(8)  .1409(5)  .102(2) Uani d . 1 . . C
  H02  .4258  .5886  .0973  .153 Uiso calc R 1 . . H
  C03  .3239(9)  .5332(7)  .1682(7)  .109(3) Uani d . 1 . . C
  H03  .2970  .4708  .1436  .10(3) Uiso calc R 1 . . H
  C04  .2843(9)  .5534(7)  .2353(6)  .105(3) Uani d . 1 . . C
  H04  .2311  .5047  .2553  .12(3) Uiso calc R 1 . . H
  C05  .3258(6)  .6454(7)  .2700(5)  .086(2) Uani d . 1 . . C
  H05  .3012  .6581  .3143  .16(5) Uiso calc R 1 . . H
  C06  .4025(4)  .7198(5)  .2414(3)  .0602(13) Uani d . 1 . . C
  C07  .4422(5)  .8228(6)  .2792(3)  .0672(15) Uani d . 1 . . C
  H07A  .4545  .8032  .3266  .09(2) Uiso calc R 1 . . H
  H07B  .5145  .8484  .2604  .10(2) Uiso calc R 1 . . H
  O01  .3600(4)  .9139(4)  .2748(2)  .0643(10) Uani d . 1 . . O
  C08  .2880(5)  .9287(5)  .3282(3)  .0565(12) Uani d . 1 . . C
  O08  .2966(4)  .8729(4)  .3818(2)  .0733(12) Uani d . 1 . . O
  N1  .2107(4) 1.0074(4)  .3155(2)  .0539(10) Uani d . 1 . . N
  H1  .2022 1.0319  .2746  .081 Uiso calc R 1 . . H
  C1A  .1380(4) 1.0546(4)  .3704(2)  .0512(11) Uani d . 1 . . C
  C1L  .0550(6) 1.1383(5)  .3365(3)  .0682(15) Uani d . 1 . . C
  H1LA  .0095 1.0983  .3035  .09(3) Uiso calc R 1 . . H
  H1LB  .0974 1.1978  .3143  .055(15) Uiso calc R 1 . . H
  H1LC  .0059 1.1712  .3704  .09(2) Uiso calc R 1 . . H
  C1R  .2110(6) 1.1149(6)  .4234(3)  .0708(16) Uani d . 1 . . C
  H1RA  .2626 1.0610  .4438  .08(2) Uiso calc R 1 . . H
  H1RB  .1626 1.1470  .4580  .13(3) Uiso calc R 1 . . H
  H1RC  .2541 1.1749  .4020  .061(16) Uiso calc R 1 . . H
  C1  .0697(4)  .9567(4)  .4024(2)  .0486(10) Uani d . 1 . . C
  O1  .0557(3)  .9513(3)  .46626(16)  .0586(9) Uani d . 1 . . O
  N2  .0207(4)  .8816(3)  .36094(18)  .0491(9) Uani d . 1 . . N
  H2  .0215  .8954  .3179  .074 Uiso calc R 1 . . H
  C2A  -.0352(4)  .7760(4)  .3847(3)  .0517(11) Uani d . 1 . . C
  C2L  .0539(5)  .6979(5)  .4172(4)  .0695(15) Uani d . 1 . . C
  H2LA  .0890  .7366  .4549  .09(2) Uiso calc R 1 . . H
  H2LB  .1112  .6786  .3842  .08(2) Uiso calc R 1 . . H
  H2LC  .0175  .6293  .4331  .069(18) Uiso calc R 1 . . H
  C2R  -.0894(6)  .7164(6)  .3233(3)  .0694(15) Uani d . 1 . . C
  H2RA  -.1449  .7662  .3029  .08(2) Uiso calc R 1 . . H
  H2RB  -.1261  .6473  .3380  .069(18) Uiso calc R 1 . . H
  H2RC  -.0312  .6984  .2906  .11(3) Uiso calc R 1 . . H
  C2  -.1318(4)  .7993(4)  .4351(2)  .0519(11) Uani d . 1 . . C
  O2  -.1450(4)  .7303(4)  .48328(19)  .0677(10) Uani d . 1 . . O
  N3  -.2095(4)  .8803(4)  .4252(2)  .0563(10) Uani d . 1 . . N
  C3A  -.3111(5)  .8828(5)  .4683(3)  .0608(13) Uani d . 1 . . C
  H3A  -.2890  .8842  .5164  .08(2) Uiso calc R 1 . . H
  C3B  -.3710(5)  .9939(5)  .4490(3)  .0645(14) Uani d . 1 . . C
  H3BA  -.3501 1.0549  .4801  .08(2) Uiso calc R 1 . . H
  H3BB  -.4534  .9845  .4499  .054(15) Uiso calc R 1 . . H
  C3G  -.3292(5) 1.0205(5)  .3762(3)  .0608(13) Uani d . 1 . . C
  H3G  -.3770  .9822  .3422  .09(2) Uiso calc R 1 . . H
  O3G  -.3286(4) 1.1392(4)  .3662(2)  .0768(12) Uani d . 1 . . O
  H30  -.2888 1.1547  .3330  .115 Uiso calc R 1 . . H
  C3D  -.2073(6)  .9735(6)  .3752(3)  .0717(16) Uani d . 1 . . C
  H3DA  -.1875  .9450  .3304  .08(2) Uiso calc R 1 . . H
  H3DB  -.1527 1.0319  .3883  .124 Uiso calc R 1 . . H
  C3  -.3842(5)  .7793(5)  .4538(3)  .0626(14) Uani d . 1 . . C
  O3  -.3849(4)  .7257(5)  .4011(2)  .0815(13) Uani d . 1 . . O
  O4  -.4534(5)  .7578(5)  .5060(3)  .0910(17) Uani d . 1 . . O
  C4  -.5364(9)  .6683(8)  .4964(6)  .108(3) Uiso d . 1 . . C
  H4A  -.5859  .6648  .5354  .161 Uiso calc R 1 . . H
  H4B  -.4978  .5964  .4911  .09(2) Uiso calc R 1 . . H
  H4C  -.5809  .6840  .4564  .11(3) Uiso calc R 1 . . H
  O12  -.1710(6) 1.2613(5)  .4516(4)  .120(2) Uani d D 1 . . O
  H12  -.2276 1.2268  .4265  .180 Uiso d R 1 . . H
  C121  -.1622(12) 1.3781(10)  .4296(7)  .089(3) Uani d PD  .67 A 1 C
  H12A1  -.1919 1.3863  .3837  .134 Uiso calc PR  .67 A 1 H
  H12B1  -.0831 1.4028  .4300  .134 Uiso calc PR  .67 A 1 H
  C131  -.229(3) 1.4456(14)  .4771(16)  .189(14) Uani d PD  .67 A 1 C
  H13A1  -.2563 1.3974  .5133  .283 Uiso calc PR  .67 A 1 H
  H13B1  -.2937 1.4784  .4537  .283 Uiso calc PR  .67 A 1 H
  H13C1  -.1829 1.5055  .4956  .283 Uiso calc PR  .67 A 1 H
  C122  -.217(3) 1.3651(19)  .4777(15)  .114(10) Uani d PD  .33 A 2 C
  H12A2  -.1790 1.3875  .5195  .171 Uiso calc PR  .33 A 2 H
  H12B2  -.2984 1.3582  .4861  .171 Uiso calc PR  .33 A 2 H
  C132  -.194(6) 1.447(3)  .423(2)  .19(3) Uani d PD  .33 A 2 C
  H13A2  -.1767 1.4065  .3816  .288 Uiso calc PR  .33 A 2 H
  H13B2  -.1296 1.4940  .4351  .288 Uiso calc PR  .33 A 2 H
  H13C2  -.2597 1.4946  .4159  .288 Uiso calc PR  .33 A 2 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
  C01  .082(4)  .092(4)  .070(4)  -.016(4)  .009(3)  -.005(3)
  C02  .117(6)  .103(6)  .086(5)  -.006(5)  -.004(5)  -.034(5)
  C03  .123(7)  .080(5)  .123(8)  -.012(5)  -.043(6)  -.013(5)
  C04  .112(6)  .080(5)  .122(8)  -.025(5)  -.018(6)  .030(5)
  C05  .082(4)  .087(4)  .088(5)  -.010(3)  .000(4)  .019(4)
  C06  .049(2)  .070(3)  .062(3)  .005(2)  -.002(2)  .001(3)
  C07  .051(3)  .089(4)  .062(3)  -.003(3)  -.002(2)  -.003(3)
  O01  .073(2)  .073(2)  .0466(19)  .0014(19)  .0147(17)  .0028(17)
  C08  .061(3)  .071(3)  .037(2)  -.004(2)  .005(2)  -.003(2)
  O08  .086(3)  .091(3)  .044(2)  .011(2)  .0043(19)  .0160(19)
  N1  .066(2)  .061(2)  .0348(19)  .001(2)  .0045(17)  .0004(17)
  C1A  .064(3)  .054(2)  .035(2)  .001(2)  .003(2)  -.0042(19)
  C1L  .084(4)  .055(3)  .066(3)  .009(3)  .003(3)  .011(3)
  C1R  .085(4)  .077(4)  .050(3)  -.029(3)  .000(3)  -.009(3)
  C1  .058(3)  .057(3)  .032(2)  .003(2)  .0003(18)  -.0022(18)
  O1  .072(2)  .078(2)  .0255(15)  -.0077(18)  .0011(14)  -.0002(14)
  N2  .063(2)  .052(2)  .0321(18)  -.0003(17)  .0030(16)  .0009(16)
  C2A  .062(3)  .053(2)  .041(2)  -.001(2)  .005(2)  .000(2)
  C2L  .072(3)  .063(3)  .074(4)  .011(3)  .005(3)  .011(3)
  C2R  .093(4)  .071(4)  .044(3)  -.012(3)  .005(3)  -.009(3)
  C2  .062(3)  .057(2)  .036(2)  -.007(2)  .000(2)  .0032(19)
  O2  .079(2)  .080(3)  .044(2)  -.003(2)  .0035(17)  .0182(18)
  N3  .062(2)  .065(2)  .042(2)  .001(2)  .0078(18)  .0065(18)
  C3A  .065(3)  .074(3)  .043(2)  -.002(3)  .007(2)  .002(2)
  C3B  .065(3)  .081(3)  .047(3)  .004(3)  .011(2)  -.002(3)
  C3G  .068(3)  .072(3)  .042(3)  .010(3)  .003(2)  -.003(2)
  O3G  .108(3)  .078(3)  .045(2)  .007(2)  .009(2)  .0005(19)
  C3D  .089(4)  .074(3)  .053(3)  .012(3)  .013(3)  .017(3)
  C3  .063(3)  .076(3)  .049(3)  .001(3)  .001(2)  -.003(3)
  O3  .085(3)  .101(3)  .059(3)  -.013(3)  -.004(2)  -.018(2)
  O4  .102(4)  .103(4)  .067(3)  -.040(3)  .027(3)  -.011(3)
  O12  .158(6)  .079(3)  .123(5)  .016(3)  -.071(5)  -.009(3)
  C121  .113(9)  .089(8)  .066(7)  .009(7)  -.002(6)  .018(6)
  C131  .25(3)  .062(8)  .26(4)  -.004(12)  .09(3)  -.010(14)
  C122  .12(2)  .10(2)  .12(3)  .008(16)  -.03(2)  .017(18)
  C133  .35(9)  .13(4)  .09(3)  -.06(5)  -.05(4)  .05(3)
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
  C01 C02 . 1.375(11) ?
  C01 C06 . 1.388(10) ?
  C01 H01 .  .930 ?
  C02 C03 . 1.314(15) ?
  C02 H02 .  .930 ?
  C03 C04 . 1.417(17) ?
  C03 H03 .  .930 ?
  C04 C05 . 1.363(13) ?
  C04 H04 .  .930 ?
  C05 C06 . 1.370(9) ?
  C05 H05 .  .930 ?
  C06 C07 . 1.489(8) ?
  C07 O01 . 1.438(7) ?
  C07 H07A .  .970 ?
  C07 H07B .  .970 ?
  O01 C08 . 1.356(6) ?
  C08 O08 . 1.243(7) ?
  C08 N1 . 1.315(7) ?
  N1 C1A . 1.480(6) ?
  N1 H1 .  .860 ?
  C1A C1R . 1.521(7) ?
  C1A C1 . 1.531(7) ?
  C1A C1L . 1.532(7) ?
  C1L H1LA .  .960 ?
  C1L H1LB .  .960 ?
  C1L H1LC .  .960 ?
  C1R H1RA .  .960 ?
  C1R H1RB .  .960 ?
  C1R H1RC .  .960 ?
  C1 O1 . 1.267(6) ?
  C1 N2 . 1.327(6) ?
  N2 C2A . 1.474(6) ?
  N2 H2 .  .860 ?
  C2A C2L . 1.526(8) ?
  C2A C2 . 1.527(7) ?
  C2A C2R . 1.530(8) ?
  C2L H2LA .  .960 ?
  C2L H2LB .  .960 ?
  C2L H2LC .  .960 ?
  C2R H2RA .  .960 ?
  C2R H2RB .  .960 ?
  C2R H2RC .  .960 ?
  C2 O2 . 1.254(6) ?
  C2 N3 . 1.327(7) ?
  N3 C3A . 1.460(7) ?
  N3 C3D . 1.468(7) ?
  C3A C3 . 1.509(9) ?
  C3A C3B . 1.525(9) ?
  C3A H3A .  .980 ?
  C3B C3G . 1.544(7) ?
  C3B H3BA .  .970 ?
  C3B H3BB .  .970 ?
  C3G O3G . 1.403(7) ?
  C3G C3D . 1.528(8) ?
  C3G H3G .  .980 ?
  O3G H12 . 1.9628 ?
  O3G H30 .  .820 ?
  C3D H3DA .  .970 ?
  C3D H3DB .  .970 ?
  C3 O3 . 1.210(7) ?
  C3 O4 . 1.330(8) ?
  O4 C4 . 1.440(11) ?
  C4 H4A .  .960 ?
  C4 H4B .  .960 ?
  C4 H4C .  .960 ?
  O12 C122 . 1.424(19) ?
  O12 C121 . 1.437(12) ?
  O12 H12 .  .9188 ?
  C121 C131 . 1.454(17) ?
  C121 H12A1 .  .970 ?
  C121 H12B1 .  .970 ?
  C131 H13A1 .  .960 ?
  C131 H13B1 .  .960 ?
  C131 H13C1 .  .960 ?
  C122 C132 . 1.47(2) ?
  C122 H12A2 .  .970 ?
  C122 H12B2 .  .970 ?
  C132 H13A2 .  .960 ?
  C132 H13B2 .  .960 ?
  C132 H13C2 .  .960 ?
_cod_database_code 2200282