#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2005160.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_2005160
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  52
_journal_year      1996
_journal_page_first    	1820
_journal_page_last    	1823
_publ_section_title
;
N-Acetyl-L-phenylalanyl-L-alaninamide
;
_chemical_formula_sum    	'C14 H19 N3 O3'
_chemical_formula_weight    	277.33
_symmetry_cell_setting    	monoclinic
_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_
_symmetry_equiv_pos_as_xyz
'x,y,z'
'-x,y+1/2,-z'
_cell_length_a    	4.809(3)
_cell_length_b    	17.846(4)
_cell_length_c    	8.825(5)
_cell_angle_alpha    	90
_cell_angle_beta    	93.68(3)
_cell_angle_gamma    	90
_cell_volume    	756(1)
_cell_formula_units_Z    	2
_exptl_crystal_density_diffrn    	1.218
_cell_measurement_temperature    	293
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_b_iso_or_equiv
O1 .6102(5) .0000 .1684(4) 5.52(8)
O2 -.1097(6) -.1778(2) .0068(5) 7.04(9)
O3 -.0899(5) .1815(2) .2860(4) 4.22(6)
N1 .3294(6) .1324(2) .2438(4) 3.81(7)
N2 .1825(6) -.0519(2) .1438(4) 3.67(7)
N3 .3112(7) -.2082(2) -.0655(5) 5.6(1)
C1 .2281(8) .0828(2) .1217(5) 3.61(8)
C2 .3539(8) .0066(3) .1492(5) 3.79(9)
C3 .2817(9) -.1285(2) .1519(6) 4.3(1)
C4 .1466(8) -.1728(3) .0231(5) 4.2(1)
C5 .1657(8) .1791(2) .3144(5) 3.53(8)
C6 .304(1) .2301(3) .4296(6) 5.8(1)
C7 .3053(9) .1151(3) -.0301(6) 4.9(1)
C8 .190(1) .0731(3) -.1694(6) 5.6(1)
C9 -.031(1) .1029(4) -.2582(7) 6.8(2)
C10 -.130(2) .0641(5) -.3891(7) 8.9(2)
C11 -.018(2) -.0014(5) -.4279(7) 9.9(2)
C12 .194(2) -.0321(5) -.3398(7) 9.5(2)
C13 .296(1) .0045(4) -.2103(6) 7.1(2)
C14 .221(1) -.1643(4) .3023(7) 7.8(2)
HN1 .5263 .1314 .2752 3.8
HN2 -.0166 -.0429 .1341 3.7
HN3 .5116 -.2030 -.0494 5.6
H'N3 .2324 -.2395 -.1471 5.6
H1 .0165 .0780 .1189 3.6
H3 .4923 -.1282 .1439 4.3
H6 .5131 .2200 .4375 5.8
H'6 .2684 .2844 .3978 5.8
H''6 .2249 .2208 .5325 5.8
H7 .5172 .1152 -.0312 4.9
H'7 .2330 .1687 -.0373 4.9
H9 -.1175 .1513 -.2295 6.8
H10 -.2872 .0856 -.4548 8.9
H11 -.0906 -.0278 -.5221 9.9
H12 .2764 -.0810 -.3687 9.5
H13 .4492 -.0196 -.1446 7.1
H14 .3139 -.1338 .3892 7.7
H'14 .0110 -.1655 .3124 7.7
H"14 .2975 -.2176 .3062 7.7