#------------------------------------------------------------------------------
#$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2010432.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_2010432
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1995
_journal_volume 51
_journal_page_first  336
_journal_page_last  339
_publ_section_title
;
N-Acetylglycyl-L-alaninamide and N-Acetyl-L-alanyl-L-alaninamide
;
loop_
_publ_author_name
  'Puliti, Raffaella'
  'Mattia, Carlo Andrea'
_chemical_formula_moiety  'C8 H15 N3 O3'
_chemical_formula_sum  'C8 H15 N3 O3'
_chemical_formula_weight  201.23
_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'
  '-x,1/2+y,1/2-z'
  '1/2+x,1/2-y,-z'
_cell_length_a  5.5005(4)
_cell_length_b  9.4290(10)
_cell_length_c  20.712(2)
_cell_angle_alpha  90.
_cell_angle_beta  90.
_cell_angle_gamma  90.
_cell_volume  1074.2(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  293
_exptl_crystal_density_diffrn  1.244
_refine_ls_R_factor_obs  0.036
_refine_ls_wR_factor_obs  0.040
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
  O1 .4686(6) .2114(2) .23695(7)
  O2 .3700(4) .55640(10)
  .40379(7)
  O3 .4403(4) .5603(2) .06558(7)
  N1 .4670(4) .3581(2) .12206(8)
  N2 .4746(4) .4166(2) .29028(8)
  N3 .3755(5) .3494(2) .45757(8)
  C1 .3495(5) .4183(2) .17867(9)
  C2 .4387(5) .3402(2) .23807(9)
  C3 .5508(5) .3555(2) .35116(9)
  C4 .4222(4) .4292(2) .40623(9)
  C5 .5083(5) .4343(2) .06933(9)
  C6 .6416(6) .3672(3) .01480(10)
  C7 .8238(6) .3645(4) .36010(10)
  C8 .0751(6) .4110(4) .17390(10)
  H1 .519(6) .270(3) .1250(10)
  H2 .464(6) .510(3) .2880(10)
  H3 .282(6) .384(3) .4920(10)
  H4 .423(6) .258(3) .4580(10)
  H5 .419(6) .512(3) .1830(10)
  H6 .494(6) .260(3) .3470(10)
  H7 .543(6) .385(3) -.0260(10)
  H8 .807(6) .410(3) .0110(10)
  H9 .644(7) .272(4) .0210(10)
  H10 .882(7) .331(4) .401(2)
  H11 .914(7) .319(4) .324(2)
  H12 .880(7) .456(4) .355(2)
  H13 -.004(7) .443(4) .210(2)
  H14 .014(7) .455(4) .133(2)
  H15 .033(7) .306(4) .174(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  O1 C2 . . 1.226(3) yes
  O2 C4 . . 1.235(3) yes
  O3 C5 . . 1.248(3) yes
  N1 C1 . . 1.454(3) yes
  N1 C5 . . 1.327(3) yes
  N2 C2 . . 1.315(3) yes
  N2 C3 . . 1.448(3) yes
  N3 C4 . . 1.327(3) yes
  C1 C2 . . 1.515(3) yes
  C1 C8 . . 1.514(4) yes
  C3 C4 . . 1.511(3) yes
  C3 C7 . . 1.516(4) yes
  C5 C6 . . 1.488(3) yes