data_2011639
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  e578
_journal_page_last  e579
_publ_section_title  "The peptide (Z)-Pro-Leuol"
loop_
_publ_author_name
  'Fountoulaki, Fani'
  'Renate Ge\&smann'
  'Hans Br\"uckner'
  'Kokkinidis, Michael'
_chemical_formula_moiety  'C19 H28 N2 O4'
_chemical_formula_sum  'C19 H28 N2 O4'
_chemical_formula_weight  348.44
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
loop_
_symmetry_equiv_pos_as_xyz
  +x,+y,+z
  1/2-x,-y,1/2+z
  1/2+x,1/2-y,-z
  -x,1/2+y,1/2-z
_cell_length_a  6.371(4)
_cell_length_b  8.824(8)
_cell_length_c  34.303(10)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  1928(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  293
_exptl_crystal_density_diffrn  1.200
_diffrn_ambient_temperature  293
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_calc_attached_atom
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
  C06 1.0761(10) .2037(6) .60525(14) .063(4) Uani ? ? 1.00000 ? ?
  C01 .8772(10) .2614(9) .60357(19) .095(5) Uani ? ? 1.00000 ? ?
  C02 .7568(14) .2391(10) .5708(2) .120(6) Uani ? ? 1.00000 ? ?
  C03 .8200(17) .1584(10) .5413(2) .122(7) Uani ? ? 1.00000 ? ?
  C04 1.025(2) .0998(11) .5420(2) .143(8) Uani ? ? 1.00000 ? ?
  C05 1.1444(12) .1223(8) .5732(2) .100(5) Uani ? ? 1.00000 ? ?
  C07 1.2225(10) .2249(6) .63978(15) .074(4) Uani ? ? 1.00000 ? ?
  O01 1.1434(5) .3468(4) .66349(8) .056(2) Uani ? ? 1.00000 ? ?
  C08 1.2873(8) .4045(6) .68994(15) .054(3) Uani ? ? 1.00000 ? ?
  O08 1.4696(5) .3631(4) .68987(10) .065(2) Uani ? ? 1.00000 ? ?
  N1 1.1986(6) .5048(4) .71294(11) .050(2) Uani ? ? 1.00000 ? ?
  C1A .9774(7) .5514(6) .71189(12) .048(3) Uani ? ? 1.00000 ? ?
  C1B .9482(10) .6420(7) .74971(13) .075(4) Uani ? ? 1.00000 ? ?
  C1G 1.1330(11) .6045(9) .77379(17) .099(5) Uani ? ? 1.00000 ? ?
  C1D 1.3109(8) .5663(6) .74663(15) .063(3) Uani ? ? 1.00000 ? ?
  C1 .9286(7) .6456(6) .67665(12) .048(3) Uani ? ? 1.00000 ? ?
  O1 1.0475(5) .7454(4) .66423(10) .069(2) Uani ? ? 1.00000 ? ?
  N2 .7349(6) .6280(5) .66153(11) .053(2) Uani ? ? 1.00000 ? ?
  C2A .6460(8) .7218(6) .63108(13) .052(3) Uani ? ? 1.00000 ? ?
  C2B .4690(8) .6316(6) .61111(12) .056(3) Uani ? ? 1.00000 ? ?
  C2G .3603(10) .7060(7) .57690(14) .071(4) Uani ? ? 1.00000 ? ?
  C2D1 .1933(11) .6045(8) .56176(19) .102(5) Uani ? ? 1.00000 ? ?
  C2D2 .5115(15) .7432(12) .54529(18) .135(7) Uani ? ? 1.00000 ? ?
  C2 .5742(7) .8717(6) .64861(14) .059(3) Uani ? ? 1.00000 ? ?
  O2 .4373(6) .8583(4) .68042(10) .075(2) Uani ? ? 1.00000 ? ?
  H01 .82220 .31678 .62500 .11800 Uiso ? ? 1.00000 ? ?
  H02 .62172 .28451 .56965 .15000 Uiso ? ? 1.00000 ? ?
  H03 .72961 .13951 .51979 .15300 Uiso ? ? 1.00000 ? ?
  H04 1.07794 .04463 .52031 .17900 Uiso ? ? 1.00000 ? ?
  H05 1.28202 .08090 .57358 .12500 Uiso ? ? 1.00000 ? ?
  H07a 1.22772 .13425 .65469 .09300 Uiso ? ? 1.00000 ? ?
  H07b 1.35943 .24915 .63076 .09300 Uiso ? ? 1.00000 ? ?
  H1A .88963 .46435 .71228 .06000 Uiso ? ? 1.00000 ? ?
  H1Ba .94377 .74759 .74437 .09400 Uiso ? ? 1.00000 ? ?
  H1Bb .82256 .61250 .76256 .09400 Uiso ? ? 1.00000 ? ?
  H1Ga 1.17006 .68901 .78952 .12300 Uiso ? ? 1.00000 ? ?
  H1Gb 1.10254 .52011 .79002 .12300 Uiso ? ? 1.00000 ? ?
  H1Da 1.40212 .49298 .75777 .07800 Uiso ? ? 1.00000 ? ?
  H1Db 1.38907 .65404 .73981 .07800 Uiso ? ? 1.00000 ? ?
  H2A .75218 .74202 .61234 .06400 Uiso ? ? 1.00000 ? ?
  H2Ba .52757 .53895 .60211 .07000 Uiso ? ? 1.00000 ? ?
  H2Bb .36517 .61092 .63027 .07000 Uiso ? ? 1.00000 ? ?
  H2G .29698 .79729 .58565 .08800 Uiso ? ? 1.00000 ? ?
  H2D1a .12550 .65166 .54029 .15300 Uiso ? ? 1.00000 ? ?
  H2D1b .09363 .58547 .58177 .15300 Uiso ? ? 1.00000 ? ?
  H2D1c .25398 .51150 .55355 .15300 Uiso ? ? 1.00000 ? ?
  H2D2a .43888 .78970 .52427 .20200 Uiso ? ? 1.00000 ? ?
  H2D2b .57722 .65295 .53642 .20200 Uiso ? ? 1.00000 ? ?
  H2D2c .61510 .81088 .55500 .20200 Uiso ? ? 1.00000 ? ?
  H2c .69512 .92556 .65700 .07400 Uiso ? ? 1.00000 ? ?
  H2b .50477 .92783 .62880 .07400 Uiso ? ? 1.00000 ? ?
  H2 .65314 .55089 .67128 .06600 Uiso ? ? 1.00000 ? ?
  H .3073(6) .8793(4) .67241(10) .20000 Uiso ? ? 1.00000 ? ?
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
  C06 .068(4) .051(3) .070(3) .008(3) .005(3) -.002(3)
  C01 .061(4) .119(6) .105(5) .017(4) -.002(4) -.035(4)
  C02 .116(7) .136(7) .109(5) .022(5) -.031(6) -.048(6)
  C03 .148(8) .107(7) .112(6) .036(6) -.043(6) -.028(5)
  C04 .203(11) .128(8) .098(5) .047(8) -.036(7) -.059(5)
  C05 .100(5) .096(5) .103(5) .016(5) .004(5) -.036(4)
  C07 .076(4) .064(4) .083(4) .005(3) -.001(3) -.015(3)
  O01 .0399(18) .057(2) .070(2) .0076(17) -.0028(16) -.0090(17)
  C08 .049(3) .042(3) .070(3) .003(3) .001(3) .014(3)
  O08 .0301(18) .058(2) .107(3) .0137(16) -.0007(17) .008(2)
  N1 .037(2) .050(2) .065(3) .0124(19) -.014(2) -.002(2)
  C1A .030(2) .054(3) .060(3) .007(2) -.002(2) -.001(3)
  C1B .074(4) .098(4) .052(3) .003(4) -.012(3) .004(3)
  C1G .076(4) .126(6) .095(4) .033(4) -.025(4) -.044(4)
  C1D .046(3) .062(3) .081(3) -.003(3) -.021(3) .004(3)
  C1 .032(2) .056(3) .055(3) .008(2) -.007(2) -.007(2)
  O1 .0361(19) .070(3) .101(3) -.0110(18) -.002(2) .020(2)
  N2 .038(2) .056(3) .065(2) -.0001(19) -.0093(18) .008(2)
  C2A .040(3) .056(3) .059(3) .002(2) -.007(2) .009(3)
  C2B .050(3) .056(3) .062(3) .006(3) -.010(3) -.006(3)
  C2G .073(4) .078(4) .061(3) .001(3) -.015(3) .002(3)
  C2D1 .094(5) .116(6) .095(4) -.003(5) -.039(4) .004(4)
  C2D2 .135(8) .205(9) .064(3) -.031(6) -.014(5) .037(4)
  C2 .033(3) .060(3) .085(3) .004(3) -.009(3) .004(3)
  O2 .058(2) .080(3) .086(2) -.001(2) -.002(2) -.021(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
  C06 C01 1.367(9) ?
  C06 C05 1.382(9) ?
  C06 C07 1.519(8) ?
  C01 C02 1.375(10) ?
  C01 H01 .950(7) ?
  C02 C03 1.302(12) ?
  C02 H02 .950(9) ?
  C03 C04 1.405(16) ?
  C03 H03 .950(9) ?
  C04 C05 1.329(12) ?
  C04 H04 .950(9) ?
  C05 H05 .950(8) ?
  C07 O01 1.440(6) ?
  C07 H07a .950(5) ?
  C07 H07b .950(6) ?
  O01 C08 1.386(6) ?
  C08 O08 1.218(6) ?
  C08 N1 1.313(6) ?
  N1 C1A 1.469(6) ?
  N1 C1D 1.464(6) ?
  C1A C1B 1.535(7) ?
  C1A C1 1.499(6) ?
  C1A H1A .950(5) ?
  C1B C1G 1.476(9) ?
  C1B H1Ba .950(6) ?
  C1B H1Bb .950(6) ?
  C1G C1D 1.505(8) ?
  C1G H1Ga .950(7) ?
  C1G H1Gb .950(7) ?
  C1D H1Da .950(5) ?
  C1D H1Db .950(5) ?
  C1 O1 1.237(6) ?
  C1 N2 1.347(6) ?
  N2 C2A 1.448(6) ?
  N2 H2 .920(4) ?
  C2A C2B 1.541(7) ?
  C2A C2 1.523(7) ?
  C2A H2A .950(5) ?
  C2B C2G 1.512(7) ?
  C2B H2Ba .950(5) ?
  C2B H2Bb .950(5) ?
  C2G C2D1 1.484(9) ?
  C2G C2D2 1.487(10) ?
  C2G H2G .950(6) ?
  C2D1 H2D1a .950(7) ?
  C2D1 H2D1b .950(7) ?
  C2D1 H2D1c .950(7) ?
  C2D2 H2D2a .950(8) ?
  C2D2 H2D2b .950(10) ?
  C2D2 H2D2c .950(9) ?
  C2 O2 1.402(6) ?
  C2 H2c .950(5) ?
  C2 H2b .950(5) ?
  O2 H .892(5) ?