#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/17/2011762.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_2011762
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  187
_journal_page_last  189
_publ_section_title
;
L-Seryl-L-leucine
;
_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
  'S\/lowikowska, Joanna'
  'Lipkowski, Janusz'
_chemical_formula_moiety  'C9 H18 N2 O4'
_chemical_formula_sum  'C9 H18 N2 O4'
_chemical_formula_weight  218.25
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z'
_cell_length_a  5.3288(3)
_cell_length_b  6.3696(6)
_cell_length_c  18.1263(9)
_cell_angle_alpha  90
_cell_angle_beta  95.811(4)
_cell_angle_gamma  90
_cell_volume  612.09(7)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.184
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  .3053(2)  .4795(2)  .10759(7)  .0337(3) Uani d . 1 . . N
  N2  .1723(2)  .9356(2)  .21610(6)  .0330(3) Uani d . 1 . . N
  O1  .42114(19)  .7565(2)  -.00187(5)  .0408(3) Uani d . 1 . . O
  O2  -.07307(19)  .6642(2)  .17178(7)  .0455(3) Uani d . 1 . . O
  O3  -.11401(19) 1.1844(2)  .12175(5)  .0425(3) Uani d . 1 . . O
  O4  -.41706(18) 1.20961(19)  .19775(6)  .0416(3) Uani d . 1 . . O
  C1  .3235(2)  .7070(2)  .12340(7)  .0302(3) Uani d . 1 . . C
  H1  .4923  .7430  .1465  .032(4) Uiso calc R 1 . . H
  C2  .2634(3)  .8287(3)  .05110(8)  .0389(3) Uani d . 1 . . C
  H2A  .0879  .8081  .0326  .043(5) Uiso calc R 1 . . H
  H2B  .2909  .9775  .0599  .084(9) Uiso calc R 1 . . H
  C3  .1231(2)  .7656(2)  .17449(7)  .0308(3) Uani d . 1 . . C
  C4  -.0331(2) 1.0485(2)  .24562(7)  .0345(3) Uani d . 1 . . C
  H4  -.1353  .9480  .2705  .050(6) Uiso calc R 1 . . H
  C5  .0703(3) 1.2134(4)  .30190(9)  .0517(5) Uani d . 1 . . C
  H5A  -.0703 1.2898  .3190  .066(7) Uiso calc R 1 . . H
  H5B  .1713 1.3128  .2772  .074(8) Uiso calc R 1 . . H
  C6  .2314(5) 1.1240(7)  .36947(13)  .0911(11) Uani d . 1 . . C
  H6  .3693 1.0421  .3519  .092(10) Uiso calc R 1 . . H
  C7  .3440(8) 1.3034(12)  .4162(2)  .158(3) Uani d . 1 . . C
  H7A  .2112 1.3833  .4348  .237 Uiso calc R 1 . . H
  H7B  .4388 1.3923  .3864  .237 Uiso calc R 1 . . H
  H7C  .4534 1.2487  .4570  .237 Uiso calc R 1 . . H
  C8  .0822(11)  .9840(13)  .4140(2)  .163(3) Uani d . 1 . . C
  H8A  .1860  .9378  .4574  .245 Uiso calc R 1 . . H
  H8B  .0250  .8644  .3848  .245 Uiso calc R 1 . . H
  H8C  -.0606 1.0593  .4287  .245 Uiso calc R 1 . . H
  C9  -.2014(2) 1.1553(2)  .18281(7)  .0318(3) Uani d . 1 . . C
  H1NA  .142(4)  .441(4)  .1083(10)  .038(4) Uiso d . 1 . . H
  H1NB  .369(4)  .452(5)  .0644(13)  .052(6) Uiso d . 1 . . H
  H1NC  .412(4)  .403(4)  .1408(12)  .045(5) Uiso d . 1 . . H
  H2N  .317(4)  .999(4)  .2126(10)  .040(5) Uiso d . 1 . . H
  H1O  .323(5)  .729(6)  -.0415(15)  .066(7) Uiso d . 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  .0313(5)  .0318(6)  .0392(6)  .0038(5)  .0099(4)  .0020(5)
  N2  .0274(5)  .0364(6)  .0359(5)  .0031(5)  .0070(4)  -.0017(5)
  O1  .0454(5)  .0443(7)  .0342(4)  .0003(5)  .0118(4)  -.0001(5)
  O2  .0311(5)  .0446(7)  .0630(7)  -.0053(5)  .0153(4)  -.0084(5)
  O3  .0417(5)  .0491(7)  .0376(5)  .0027(5)  .0091(4)  .0067(5)
  O4  .0310(4)  .0411(6)  .0539(6)  .0043(4)  .0095(4)  .0073(5)
  C1  .0261(5)  .0317(7)  .0333(6)  .0009(5)  .0055(4)  -.0004(5)
  C2  .0473(7)  .0345(8)  .0368(7)  .0073(6)  .0132(5)  .0054(6)
  C3  .0251(5)  .0343(7)  .0332(6)  .0034(5)  .0048(4)  .0038(5)
  C4  .0320(6)  .0377(8)  .0350(6)  .0065(6)  .0093(5)  .0012(6)
  C5  .0498(8)  .0634(12)  .0414(7)  .0122(8)  .0020(6)  -.0164(8)
  C6  .0844(15)  .132(3)  .0518(11)  .0365(19)  -.0167(10)  -.0274(15)
  C7  .135(3)  .226(7)  .100(2)  .042(4)  -.053(2)  -.093(4)
  C8  .189(5)  .225(8)  .072(2)  .018(5)  -.006(2)  .067(3)
  C9  .0302(6)  .0286(7)  .0373(6)  -.0014(5)  .0059(5)  -.0001(5)
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 C1 . 1.479(2) yes
  N2 C3 . 1.3305(19) yes
  N2 C4 . 1.4559(17) yes
  O1 C2 . 1.4155(17) yes
  O2 C3 . 1.2254(18) yes
  O3 C9 . 1.2572(15) yes
  O4 C9 . 1.2558(17) yes
  C1 C2 . 1.5282(18) yes
  C1 C3 . 1.5290(17) yes
  C4 C5 . 1.527(2) yes
  C4 C9 . 1.5353(18) yes
  C5 C6 . 1.532(3) no
  C6 C8 . 1.487(7) no
  C6 C7 . 1.510(6) no
  N1 H1NA .  .91(2) no
  N1 H1NB .  .91(2) no
  N1 H1NC .  .92(2) no
  N2 H2N .  .88(2) no
  O1 H1O .  .86(3) no
_cod_database_code 2011762