data_2005074
_journal_name_full  'Acta Crystallographica'
_journal_year      1996
_journal_volume    'C52'
_journal_page_first     1693
_journal_page_last     1695
_publ_section_title
;
The Linear Tripeptide L-Alanylglycyl-L-alanine
;
_chemical_formula_sum     'C8 H15 N3 O4'
_chemical_formula_structural     'C8 H15 N3 O4'
_chemical_formula_weight     217.23
_symmetry_cell_setting     'Orthorhombic'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x+1/2, -y, z+1/2'
_symmetry_space_group_name_H-M     'P 21 21 21'
_cell_length_a     4.747(7)
_cell_length_b     14.399(2)
_cell_length_c     15.191(2)
_cell_angle_alpha     90.000(11)
_cell_angle_beta     90.000(11)
_cell_angle_gamma     90.000(11)
_cell_volume     1038.5(15)
_cell_formula_units_Z     4
_exptl_crystal_density_diffrn     1.389
_cell_measurement_temperature     293(2)
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
N1 1 1.2272(4)  .83935(11)  .62268(10)  .0315(4)
H1N1 1 1.2110(4)  .78057(11)  .60531(10)  .059(8)
H2N1 1 1.1121(4)  .84960(11)  .66787(10)  .053(8)
H3N1 1 1.4041(4)  .85030(11)  .63915(10)  .067(9)
C1A 1 1.1514(4)  .90207(12)  .54878(11)  .0265(4)
H1A 1  .9541(4)  .89048(12)  .53329(11)  .029(5)
C1B 1 1.1777(8) 1.00243(14)  .5771(2)  .0551(8)
H11B 1 1.0590(8) 1.01336(14)  .6272(2)  .072(9)
H21B 1 1.1208(8) 1.04221(14)  .5296(2)  .063(9)
H31B 1 1.3699(8) 1.01542(14)  .5924(2)  .085(12)
C1' 1 1.3323(4)  .87763(11)  .46942(10)  .0216(3)
O1' 1 1.5264(3)  .82158(9)  .47548(8)  .0321(3)
N2 1 1.2623(3)  .92150(10)  .39590(9)  .0267(3)
HN2 1 1.1270(3)  .96118(10)  .39720(9)  .029(5)
C2A 1 1.4061(4)  .90477(11)  .31382(11)  .0257(4)
H12A 1 1.5992(4)  .88670(11)  .32579(11)  .037(6)
H22A 1 1.4101(4)  .96170(11)  .27972(11)  .030(5)
C2' 1 1.2632(4)  .82911(12)  .26043(11)  .0241(4)
O2' 1 1.0067(3)  .81594(11)  .26477(11)  .0411(4)
N3 1 1.4297(3)  .78090(10)  .20660(9)  .0239(3)
HN3 1 1.6078(3)  .79178(10)  .20577(9)  .054(8)
C3A 1 1.3118(4)  .70997(12)  .14924(11)  .0240(4)
H3A 1 1.1450(4)  .73688(12)  .12108(11)  .026(5)
C3B 1 1.5176(5)  .6855(2)  .07654(14)  .0434(6)
H13B 1 1.5748(5)  .7411(2)  .04662(14)  .089(11)
H23B 1 1.4285(5)  .6442(2)  .03547(14)  .050(7)
H33B 1 1.6798(5)  .6557(2)  .10151(14)  .075(10)
C3' 1 1.2142(4)  .62256(12)  .19913(13)  .0310(4)
O3' 1 1.2674(3)  .61527(10)  .28009(9)  .0395(4)
O3 1 1.0856(5)  .56555(11)  .15411(13)  .0641(6)