data_2012166
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  975
_journal_page_last  977
_publ_section_title
;
N-Z-Pro-D-Leu using synchrotron radiation data from a
very small crystal
;
loop_
_publ_author_name
  'Birkedal, Henrik'
  'Schwarzenbach, Dieter'
  'Pattison, Philip'
_chemical_name_common  'N-Z-Pro-D-Leu'
_chemical_formula_moiety  'C19 H26 N2 O5'
_chemical_formula_sum  'C19 H26 N2 O5'
_chemical_formula_weight  362.42
_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, y+1/2, -z+1/2'
  'x+1/2, -y+1/2, -z'
_cell_length_a  6.8870(14)
_cell_length_b  12.851(3)
_cell_length_c  22.462(5)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1988.0(7)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.211
_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
  O01  .2632(3)  .58333(19)  .16786(10)  .0766(7) Uani d . 1 . . O
  O02  .5397(3)  .6565(2)  .20278(10)  .0812(8) Uani d . 1 . . O
  C01  .3619(5)  .6525(3)  .20036(14)  .0670(9) Uani d . 1 . . C
  C02  .3729(5)  .5193(3)  .12706(16)  .0801(10) Uani d . 1 . . C
  H02A  .4740  .4820  .1482  .096 Uiso calc R 1 . . H
  H02B  .4331  .5621  .0967  .096 Uiso calc R 1 . . H
  C03  .2337(5)  .4443(3)  .09933(15)  .0711(9) Uani d . 1 . . C
  C04  .2773(6)  .3398(3)  .09514(17)  .0873(11) Uani d . 1 . . C
  H04  .3964  .3154  .1088  .105 Uiso calc R 1 . . H
  C05  .1447(8)  .2708(4)  .07064(19)  .1008(14) Uani d . 1 . . C
  H05  .1745  .2003  .0687  .121 Uiso calc R 1 . . H
  C06  -.0293(8)  .3056(4)  .04939(19)  .1007(14) Uani d . 1 . . C
  H06  -.1174  .2593  .0326  .121 Uiso calc R 1 . . H
  C07  -.0730(7)  .4099(4)  .05309(17)  .0926(12) Uani d . 1 . . C
  H07  -.1915  .4342  .0389  .111 Uiso calc R 1 . . H
  C08  .0572(6)  .4782(3)  .07765(17)  .0803(10) Uani d . 1 . . C
  H08  .0261  .5486  .0797  .096 Uiso calc R 1 . . H
  O1  .1489(3)  .80960(19)  .12792(9)  .0698(6) Uani d . 1 . . O
  N1  .2413(4)  .7140(2)  .23164(11)  .0694(8) Uani d . 1 . . N
  C1A  .0351(4)  .7249(3)  .21672(13)  .0692(9) Uani d . 1 . . C
  H1A  -.0329  .6583  .2210  .083 Uiso calc R 1 . . H
  C1  .0116(4)  .7675(3)  .15429(12)  .0575(8) Uani d . 1 . . C
  C1B  -.0329(6)  .8027(4)  .26379(16)  .1045(16) Uani d . 1 . . C
  H1B1  -.1438  .8422  .2497  .125 Uiso calc R 1 . . H
  H1B2  -.0678  .7675  .3005  .125 Uiso calc R 1 . . H
  C1G  .1396(7)  .8717(5)  .2727(2)  .1186(17) Uani d . 1 . . C
  H1G1  .1370  .9029  .3120  .142 Uiso calc R 1 . . H
  H1G2  .1419  .9267  .2432  .142 Uiso calc R 1 . . H
  C1D  .3132(6)  .8020(3)  .26603(16)  .0879(12) Uani d . 1 . . C
  H1D1  .4171  .8374  .2450  .106 Uiso calc R 1 . . H
  H1D2  .3607  .7795  .3046  .106 Uiso calc R 1 . . H
  O2'  -.2950(4)  .6449(2)  .03463(10)  .0778(7) Uani d . 1 . . O
  O2"  -.2699(4)  .78285(19)  -.02518(9)  .0740(7) Uani d . 1 . . O
  H2"  -.2976  .7404  -.0511  .111 Uiso calc R 1 . . H
  N2  -.1662(3)  .7619(2)  .13110(10)  .0588(7) Uani d . 1 . . N
  H2  -.2526  .7260  .1496  .071 Uiso calc R 1 . . H
  C2  -.2645(4)  .7357(3)  .02740(14)  .0585(8) Uani d . 1 . . C
  C2A  -.2210(4)  .8132(2)  .07640(13)  .0569(8) Uani d . 1 . . C
  H2A  -.1102  .8554  .0634  .068 Uiso calc R 1 . . H
  C2B  -.3931(4)  .8869(3)  .08607(15)  .0635(9) Uani d . 1 . . C
  H2B1  -.4284  .9169  .0480  .076 Uiso calc R 1 . . H
  H2B2  -.5029  .8462  .0998  .076 Uiso calc R 1 . . H
  C2G  -.3591(6)  .9748(3)  .13000(18)  .0828(11) Uani d . 1 . . C
  H2G  -.3295  .9436  .1688  .099 Uiso calc R 1 . . H
  C2D1  -.1887(8) 1.0423(4)  .1125(3)  .159(3) Uani d . 1 . . C
  H2D1  -.2157 1.0757  .0751  .239 Uiso calc R 1 . . H
  H2D2  -.0746  .9999  .1086  .239 Uiso calc R 1 . . H
  H2D3  -.1674 1.0942  .1425  .239 Uiso calc R 1 . . H
  C2D2  -.5421(7) 1.0394(3)  .1370(2)  .1132(16) Uani d . 1 . . C
  H2D4  -.6483  .9949  .1479  .170 Uiso calc R 1 . . H
  H2D5  -.5712 1.0736  .1001  .170 Uiso calc R 1 . . H
  H2D6  -.5226 1.0906  .1676  .170 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
  O01  .0491(12)  .1036(17)  .0773(14)  -.0041(14)  .0032(12)  -.0113(14)
  O02  .0440(13)  .122(2)  .0778(15)  -.0062(14)  -.0049(11)  .0185(15)
  C01  .0500(18)  .093(2)  .0576(18)  -.0074(19)  -.0062(16)  .0166(19)
  C02  .063(2)  .094(2)  .083(2)  .007(2)  .014(2)  .007(2)
  C03  .072(2)  .081(2)  .0607(19)  .005(2)  .0070(18)  .0103(18)
  C04  .093(3)  .093(3)  .076(2)  .019(2)  .009(2)  .004(2)
  C05  .139(4)  .081(3)  .082(3)  .008(3)  .004(3)  -.003(2)
  C06  .129(4)  .091(3)  .082(3)  -.013(3)  -.016(3)  .001(2)
  C07  .102(3)  .095(3)  .081(2)  -.006(3)  -.016(2)  .011(2)
  C08  .085(3)  .074(2)  .082(2)  -.001(2)  -.007(2)  .012(2)
  O1  .0444(11)  .1150(18)  .0499(11)  -.0140(12)  .0010(10)  .0012(12)
  N1  .0485(14)  .110(2)  .0498(14)  .0003(16)  -.0083(12)  -.0029(15)
  C1A  .0469(17)  .109(3)  .0519(17)  -.0012(18)  -.0001(14)  .0012(19)
  C1  .0418(16)  .085(2)  .0459(15)  -.0001(16)  -.0024(13)  -.0052(16)
  C1B  .079(3)  .182(5)  .053(2)  .027(3)  .0046(19)  -.013(3)
  C1G  .108(3)  .157(4)  .091(3)  .015(4)  -.005(3)  -.052(3)
  C1D  .082(3)  .119(3)  .062(2)  -.007(2)  -.0177(19)  -.007(2)
  O2'  .0883(17)  .0785(16)  .0667(14)  -.0019(14)  -.0023(13)  -.0001(13)
  O2"  .0757(15)  .0921(16)  .0541(13)  .0018(14)  -.0080(12)  .0043(13)
  N2  .0391(13)  .0858(18)  .0516(14)  -.0047(13)  -.0019(10)  .0065(13)
  C2  .0361(15)  .082(2)  .0572(19)  .0055(16)  -.0024(13)  .0039(19)
  C2A  .0414(15)  .073(2)  .0566(17)  -.0046(15)  -.0037(13)  .0083(16)
  C2B  .0548(18)  .068(2)  .0676(19)  .0032(15)  -.0063(15)  -.0025(17)
  C2G  .084(2)  .075(2)  .090(3)  -.002(2)  -.012(2)  -.011(2)
  C2D1  .116(4)  .098(3)  .264(8)  -.031(3)  .007(5)  -.045(4)
  C2D2  .106(3)  .101(3)  .132(4)  .019(3)  -.004(3)  -.029(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
  O01 C01 . 1.336(4) ?
  O01 C02 . 1.445(4) yes
  O02 C01 . 1.227(4) yes
  C01 N1 . 1.345(4) yes
  C02 C03 . 1.495(5) ?
  C02 H02A .  .9700 ?
  C02 H02B .  .9700 ?
  C03 C08 . 1.380(5) ?
  C03 C04 . 1.380(5) ?
  C04 C05 . 1.387(6) ?
  C04 H04 .  .9300 ?
  C05 C06 . 1.365(7) ?
  C05 H05 .  .9300 ?
  C06 C07 . 1.377(6) ?
  C06 H06 .  .9300 ?
  C07 C08 . 1.371(6) ?
  C07 H07 .  .9300 ?
  C08 H08 .  .9300 ?
  O1 C1 . 1.240(3) yes
  N1 C1D . 1.457(5) ?
  N1 C1A . 1.466(4) yes
  C1A C1 . 1.514(4) yes
  C1A C1B . 1.529(5) ?
  C1A H1A .  .9800 ?
  C1 N2 . 1.333(3) yes
  C1B C1G . 1.496(7) ?
  C1B H1B1 .  .9700 ?
  C1B H1B2 .  .9700 ?
  C1G C1D . 1.501(6) ?
  C1G H1G1 .  .9700 ?
  C1G H1G2 .  .9700 ?
  C1D H1D1 .  .9700 ?
  C1D H1D2 .  .9700 ?
  O2' C2 . 1.197(4) y
  O2" C2 . 1.328(3) y
  O2" H2" .  .8200 ?
  N2 C2A . 1.444(4) yes
  N2 H2 .  .8600 ?
  C2 C2A . 1.514(5) yes
  C2A C2B . 1.533(4) ?
  C2A H2A .  .9800 ?
  C2B C2G . 1.519(5) ?
  C2B H2B1 .  .9700 ?
  C2B H2B2 .  .9700 ?
  C2G C2D1 . 1.512(6) ?
  C2G C2D2 . 1.517(6) ?
  C2G H2G .  .9800 ?
  C2D1 H2D1 .  .9600 ?
  C2D1 H2D2 .  .9600 ?
  C2D1 H2D3 .  .9600 ?
  C2D2 H2D4 .  .9600 ?
  C2D2 H2D5 .  .9600 ?
  C2D2 H2D6 .  .9600 ?