data_2012874
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  o533
_journal_page_last  o536
_publ_section_title
;
N-(L-2-aminobutyryl)-L-alanine and 2-(L-alanylamino)-L-butyric acid
0.33-hydrate
;
loop_
_publ_author_name
  'G\"orbitz, Carl Henrik'
_chemical_formula_moiety  'C7 H14 N2 O3'
_chemical_formula_sum  'C7 H14 N2 O3'
_chemical_formula_weight  174.20
_symmetry_cell_setting  tetragonal
_symmetry_space_group_name_H-M  'I 4'
_symmetry_space_group_name_Hall  'I 4'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, z'
  '-y, x, z'
  'y, -x, z'
  'x+1/2, y+1/2, z+1/2'
  '-x+1/2, -y+1/2, z+1/2'
  '-y+1/2, x+1/2, z+1/2'
  'y+1/2, -x+1/2, z+1/2'
_cell_length_a  17.9290(12)
_cell_length_b  17.9290(12)
_cell_length_c  5.2196(5)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  1677.8(2)
_cell_formula_units_Z  8
_cell_measurement_temperature  105(2)
_exptl_crystal_density_diffrn  1.379
_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
  O1 0.7237(2) -0.1241(2) 0.2407(8) 0.0183(9) Uani d . 1 B . O
  O2 0.7414(2) 0.1470(2) 0.2108(10) 0.0191(9) Uani d . 1 . . O
  O3 0.7550(3) 0.0763(3) -0.1333(9) 0.0250(11) Uani d . 1 . . O
  N1 0.7920(3) -0.1870(3) 0.6360(12) 0.0168(11) Uani d . 1 . . N
  H1 0.827(3) -0.2019(7) 0.755(8) 0.025 Uiso calc R 1 . . H
  H2 0.808(3) -0.2014(7) 0.476(8) 0.025 Uiso calc R 1 . . H
  H3 0.747(2) -0.2088(10) 0.672(10) 0.025 Uiso calc R 1 . . H
  N2 0.7187(3) -0.0067(3) 0.4167(11) 0.0162(11) Uani d . 1 B . N
  H4 0.7306 0.0196 0.5483 0.019 Uiso calc R 1 . . H
  C1 0.7841(3) -0.1040(3) 0.6442(12) 0.0122(11) Uani d . 1 B . C
  H11 0.7567 -0.0905 0.8000 0.015 Uiso calc R 1 . . H
  C2 0.8606(3) -0.0666(3) 0.6536(13) 0.0173(12) Uani d . 1 . . C
  H21 0.8930 -0.0939 0.7692 0.021 Uiso calc PR 0.50 A 1 H
  H22 0.8555 -0.0161 0.7179 0.021 Uiso calc PR 0.50 A 1 H
  H23 0.8563 -0.0159 0.5905 0.021 Uiso calc PR 0.50 A 2 H
  H24 0.8946 -0.0933 0.5419 0.021 Uiso calc PR 0.50 A 2 H
  C31 0.8967(7) -0.0648(8) 0.374(3) 0.021(3) Uani d PU 0.50 B 1 C
  H31 0.9445 -0.0408 0.3819 0.032 Uiso calc PR 0.50 B 1 H
  H32 0.8646 -0.0377 0.2603 0.032 Uiso calc PR 0.50 B 1 H
  H33 0.9027 -0.1149 0.3126 0.032 Uiso calc PR 0.50 B 1 H
  C32 0.8943(8) -0.0652(7) 0.941(3) 0.019(3) Uani d PU 0.50 B 2 C
  H34 0.9421 -0.0411 0.9400 0.028 Uiso calc PR 0.50 B 2 H
  H35 0.8998 -0.1154 1.0027 0.028 Uiso calc PR 0.50 B 2 H
  H36 0.8610 -0.0384 1.0520 0.028 Uiso calc PR 0.50 B 2 H
  C4 0.7382(3) -0.0795(3) 0.4127(12) 0.0137(11) Uani d . 1 . . C
  C5 0.6781(3) 0.0294(3) 0.2067(13) 0.0184(13) Uani d . 1 . . C
  H51 0.6656 -0.0084 0.0781 0.022 Uiso calc R 1 B . H
  C6 0.6060(4) 0.0644(4) 0.3054(15) 0.0280(16) Uani d . 1 B . C
  H61 0.5730 0.0258 0.3638 0.042 Uiso calc R 1 . . H
  H62 0.5825 0.0918 0.1697 0.042 Uiso calc R 1 . . H
  H63 0.6171 0.0975 0.4448 0.042 Uiso calc R 1 . . H
  C7 0.7291(3) 0.0887(3) 0.0812(13) 0.0153(12) Uani d . 1 B . C
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
  O1 0.027(2) 0.019(2) 0.0091(19) -0.0028(17) -0.005(2) -0.0056(19)
  O2 0.025(2) 0.0136(19) 0.019(2) -0.0019(16) -0.005(2) -0.0054(18)
  O3 0.038(3) 0.022(2) 0.015(2) -0.0038(19) -0.002(2) 0.000(2)
  N1 0.011(2) 0.015(2) 0.024(3) 0.0020(18) -0.003(2) 0.009(2)
  N2 0.024(3) 0.010(2) 0.015(3) -0.0022(18) -0.008(2) 0.005(2)
  C1 0.016(3) 0.012(2) 0.009(2) 0.0014(19) 0.002(2) 0.000(2)
  C2 0.015(3) 0.018(3) 0.019(3) -0.003(2) 0.002(3) -0.004(3)
  C31 0.012(5) 0.032(6) 0.020(6) -0.008(5) 0.002(5) -0.001(5)
  C32 0.023(5) 0.013(5) 0.021(6) 0.003(4) -0.009(5) -0.006(5)
  C4 0.013(3) 0.017(3) 0.011(3) -0.004(2) 0.001(2) 0.002(2)
  C5 0.022(3) 0.013(3) 0.020(3) -0.004(2) -0.008(3) 0.009(3)
  C6 0.017(3) 0.033(4) 0.035(4) 0.001(3) -0.001(3) 0.015(3)
  C7 0.014(3) 0.014(3) 0.017(3) 0.002(2) -0.005(2) 0.002(2)
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
  O1 C4 . 1.230(7) yes
  O2 C7 . 1.265(7) yes
  O3 C7 . 1.233(8) yes
  N1 C1 . 1.497(7) yes
  N1 H1 . 0.9184 ?
  N1 H2 . 0.9184 ?
  N1 H3 . 0.9184 ?
  N2 C4 . 1.351(7) yes
  N2 C5 . 1.467(7) ?
  N2 H4 . 0.8600 ?
  C1 C4 . 1.526(8) ?
  C1 C2 . 1.526(7) ?
  C1 H11 . 0.9800 ?
  C2 C31 . 1.595(14) ?
  C2 C32 . 1.620(14) ?
  C2 H21 . 0.9700 ?
  C2 H22 . 0.9700 ?
  C2 H23 . 0.9700 ?
  C2 H24 . 0.9700 ?
  C31 H31 . 0.9600 ?
  C31 H32 . 0.9600 ?
  C31 H33 . 0.9600 ?
  C32 H34 . 0.9600 ?
  C32 H35 . 0.9600 ?
  C32 H36 . 0.9600 ?
  C5 C6 . 1.527(9) ?
  C5 C7 . 1.546(8) ?
  C5 H51 . 0.9800 ?
  C6 H61 . 0.9600 ?
  C6 H62 . 0.9600 ?
  C6 H63 . 0.9600 ?