#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/28/2012875.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_2012875
_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
;
_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
  'G\"orbitz, Carl Henrik'
_chemical_formula_moiety  'C7 H14 N2 O3 , 0.33H2 O'
_chemical_formula_sum  'C7 H14.66 N2 O3.33'
_chemical_formula_weight  180.21
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z'
_cell_length_a  15.4292(5)
_cell_length_b  5.4602(2)
_cell_length_c  18.1320(6)
_cell_angle_alpha  90
_cell_angle_beta  113.5050(10)
_cell_angle_gamma  90
_cell_volume  1400.81(8)
_cell_formula_units_Z  6
_cell_measurement_temperature  105(2)
_exptl_crystal_density_diffrn  1.282
_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
  O1A 0.66764(6) -0.23626(15) 0.07991(5) 0.02516(18) Uani d . 1 . . O
  O2A 0.87241(6) -0.25972(16) 0.27773(5) 0.02757(19) Uani d . 1 . . O
  O3A 0.90727(6) -0.57948(15) 0.21725(5) 0.02571(18) Uani d . 1 . . O
  N1A 0.54763(7) 0.11879(18) 0.07177(5) 0.01675(18) Uani d . 1 . . N
  H1A 0.5072(10) 0.220(3) 0.0868(8) 0.027(2) Uiso d . 1 . . H
  H2A 0.5331(9) 0.125(3) 0.0191(9) 0.027(2) Uiso d . 1 . . H
  H3A 0.5355(9) -0.033(3) 0.0860(8) 0.027(2) Uiso d . 1 . . H
  N2A 0.80056(7) -0.00452(17) 0.13449(5) 0.01690(18) Uani d . 1 . . N
  H4A 0.8261(9) 0.126(3) 0.1563(8) 0.020 Uiso d . 1 . . H
  C1A 0.64989(7) 0.1791(2) 0.11520(6) 0.0161(2) Uani d . 1 . . C
  H11A 0.6646(2) 0.315(2) 0.0912(4) 0.019 Uiso calc R 1 . . H
  C2A 0.67105(9) 0.2368(3) 0.20291(7) 0.0290(3) Uani d . 1 . . C
  H21A 0.6325(6) 0.3796(16) 0.20578(8) 0.035(2) Uiso calc R 1 . . H
  H22A 0.7393(6) 0.2761(17) 0.2317(3) 0.035(2) Uiso calc R 1 . . H
  H23A 0.6551(6) 0.0925(14) 0.2285(3) 0.035(2) Uiso calc R 1 . . H
  C3A 0.70650(7) -0.0416(2) 0.10763(6) 0.0160(2) Uani d . 1 . . C
  C4A 0.86442(7) -0.2082(2) 0.14295(6) 0.0175(2) Uani d . 1 . . C
  H41A 0.8358(4) -0.3157(15) 0.0951(6) 0.021 Uiso calc R 1 . . H
  C5A 0.95980(8) -0.1159(2) 0.14623(7) 0.0234(2) Uani d . 1 . . C
  H51A 0.9921(3) -0.0190(10) 0.1974(5) 0.028 Uiso calc R 1 . . H
  H52A 1.0011(4) -0.2616(15) 0.14851(7) 0.028 Uiso calc R 1 . . H
  C6A 0.95190(9) 0.0441(3) 0.07488(8) 0.0303(3) Uani d . 1 . . C
  H61A 1.0146(6) 0.0880(15) 0.0792(3) 0.041(2) Uiso calc R 1 . . H
  H62A 0.9168(6) 0.1915(16) 0.0748(3) 0.041(2) Uiso calc R 1 . . H
  H63A 0.9192(6) -0.0455(10) 0.0253(5) 0.041(2) Uiso calc R 1 . . H
  C7A 0.88194(8) -0.3631(2) 0.21884(6) 0.0191(2) Uani d . 1 . . C
  O1B 0.89076(6) 0.11117(14) 0.49263(5) 0.02087(16) Uani d . 1 . . O
  O2B 0.62797(5) 0.08467(14) 0.53299(4) 0.01756(15) Uani d . 1 . . O
  O3B 0.69540(5) -0.28414(14) 0.56143(5) 0.02018(16) Uani d . 1 . . O
  N1B 0.91399(7) 0.51356(19) 0.42298(6) 0.01827(18) Uani d . 1 . . N
  H1B 0.9720(10) 0.562(3) 0.4563(8) 0.025(2) Uiso d . 1 . . H
  H2B 0.9194(10) 0.360(3) 0.4080(8) 0.025(2) Uiso d . 1 . . H
  H3B 0.8906(9) 0.608(3) 0.3749(8) 0.025(2) Uiso d . 1 . . H
  N2B 0.80086(6) 0.28465(17) 0.55201(5) 0.01624(18) Uani d . 1 . . N
  H4B 0.7730(9) 0.416(3) 0.5563(8) 0.019 Uiso d . 1 . . H
  C1B 0.84414(7) 0.53200(19) 0.46086(6) 0.0161(2) Uani d . 1 . . C
  H11B 0.8627(3) 0.6636(18) 0.4998(5) 0.019 Uiso calc R 1 . . H
  C2B 0.74622(8) 0.5856(2) 0.39696(7) 0.0244(2) Uani d . 1 . . C
  H21B 0.74776(15) 0.7349(14) 0.3702(4) 0.0222(18) Uiso calc R 1 . . H
  H22B 0.7024(4) 0.6005(14) 0.4218(2) 0.0222(18) Uiso calc R 1 . . H
  H23B 0.7272(3) 0.4551(12) 0.3589(4) 0.0222(18) Uiso calc R 1 . . H
  C3B 0.84762(7) 0.28960(19) 0.50425(6) 0.0153(2) Uani d . 1 . . C
  C4B 0.79675(7) 0.06676(19) 0.59754(6) 0.01534(19) Uani d . 1 . . C
  H41B 0.8430(7) -0.0484(16) 0.59611(6) 0.018 Uiso calc R 1 . . H
  C5B 0.82108(8) 0.1379(2) 0.68550(6) 0.0218(2) Uani d . 1 . . C
  H51B 0.8771(6) 0.2210(10) 0.7047(2) 0.026 Uiso calc R 1 . . H
  H52B 0.7755(5) 0.2413(12) 0.68746(7) 0.026 Uiso calc R 1 . . H
  C6B 0.82897(9) -0.0813(3) 0.73994(7) 0.0292(3) Uani d . 1 . . C
  H61B 0.8474(6) -0.0254(5) 0.7949(5) 0.044(3) Uiso calc R 1 . . H
  H62B 0.8762(6) -0.1941(13) 0.7373(4) 0.044(3) Uiso calc R 1 . . H
  H63B 0.7684(5) -0.1638(13) 0.7223(4) 0.044(3) Uiso calc R 1 . . H
  C7B 0.69873(7) -0.0548(2) 0.56032(6) 0.01402(19) Uani d . 1 . . C
  O1C 0.59661(6) 0.14929(14) 0.69421(4) 0.02234(17) Uani d . 1 . . O
  O2C 0.53247(6) 0.17473(15) 0.91328(5) 0.02070(16) Uani d . 1 . . O
  O3C 0.57229(6) -0.16241(15) 0.86590(5) 0.02214(17) Uani d . 1 . . O
  N1C 0.54905(7) 0.49187(17) 0.58420(5) 0.01371(17) Uani d . 1 . . N
  H1C 0.5945(9) 0.577(3) 0.5714(8) 0.0211(19) Uiso d . 1 . . H
  H2C 0.5669(9) 0.330(3) 0.5892(8) 0.0211(19) Uiso d . 1 . . H
  H3C 0.4941(10) 0.502(3) 0.5487(8) 0.0211(19) Uiso d . 1 . . H
  N2C 0.60627(7) 0.39411(17) 0.79846(5) 0.01611(18) Uani d . 1 . . N
  H4C 0.5972(9) 0.541(3) 0.8130(8) 0.019 Uiso d . 1 . . H
  C1C 0.55322(7) 0.57171(19) 0.66439(6) 0.01407(19) Uani d . 1 . . C
  H11C 0.5976(7) 0.6950(18) 0.6837(3) 0.017 Uiso calc R 1 . . H
  C2C 0.45825(8) 0.6697(2) 0.65850(7) 0.0241(2) Uani d . 1 . . C
  H21C 0.4381(3) 0.8017(15) 0.6196(5) 0.031(2) Uiso calc R 1 . . H
  H22C 0.46445(17) 0.7303(15) 0.7106(4) 0.031(2) Uiso calc R 1 . . H
  H23C 0.4118(4) 0.5395(11) 0.6415(5) 0.031(2) Uiso calc R 1 . . H
  C3C 0.58710(7) 0.3500(2) 0.72085(6) 0.01440(19) Uani d . 1 . . C
  C4C 0.65199(7) 0.2088(2) 0.86028(6) 0.0148(2) Uani d . 1 . . C
  H41C 0.6842(5) 0.1011(16) 0.8408(3) 0.018 Uiso calc R 1 . . H
  C5C 0.72384(8) 0.3338(2) 0.93545(6) 0.0199(2) Uani d . 1 . . C
  H51C 0.6921(3) 0.4525(12) 0.9543(2) 0.024 Uiso calc R 1 . . H
  H52C 0.7508(3) 0.2143(12) 0.9768(4) 0.024 Uiso calc R 1 . . H
  C6C 0.80285(9) 0.4594(3) 0.91912(7) 0.0298(3) Uani d . 1 . . C
  H61C 0.8482(6) 0.5292(17) 0.9686(5) 0.045(3) Uiso calc R 1 . . H
  H62C 0.7763(3) 0.5884(16) 0.8798(6) 0.045(3) Uiso calc R 1 . . H
  H63C 0.8342(5) 0.3404(12) 0.8986(6) 0.045(3) Uiso calc R 1 . . H
  C7C 0.57943(7) 0.06209(19) 0.88070(6) 0.01451(19) Uani d . 1 . . C
  O1W 0.98203(7) 0.14204(19) 0.35508(5) 0.0307(2) Uani d . 1 . . O
  H1W 0.9521(12) 0.016(4) 0.3371(11) 0.046 Uiso d . 1 . . H
  H2W 0.9659(12) 0.241(4) 0.3163(11) 0.046 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
  O1A 0.0225(4) 0.0170(4) 0.0394(5) -0.0009(3) 0.0159(4) -0.0042(3)
  O2A 0.0443(5) 0.0202(4) 0.0221(4) 0.0007(4) 0.0174(4) 0.0017(3)
  O3A 0.0294(4) 0.0175(4) 0.0281(4) 0.0030(4) 0.0093(3) 0.0018(3)
  N1A 0.0195(4) 0.0152(4) 0.0181(4) 0.0007(4) 0.0103(4) -0.0001(3)
  N2A 0.0182(4) 0.0139(4) 0.0196(4) 0.0006(4) 0.0085(3) -0.0005(3)
  C1A 0.0185(5) 0.0133(5) 0.0197(5) -0.0011(4) 0.0110(4) -0.0013(4)
  C2A 0.0244(6) 0.0422(8) 0.0218(5) 0.0025(6) 0.0107(5) -0.0104(5)
  C3A 0.0189(5) 0.0170(5) 0.0160(4) 0.0026(4) 0.0111(4) 0.0038(4)
  C4A 0.0174(5) 0.0175(5) 0.0184(5) 0.0033(4) 0.0080(4) -0.0005(4)
  C5A 0.0180(5) 0.0276(6) 0.0250(5) 0.0054(5) 0.0090(4) 0.0059(5)
  C6A 0.0260(6) 0.0378(8) 0.0331(6) 0.0063(6) 0.0181(5) 0.0112(6)
  C7A 0.0187(5) 0.0163(5) 0.0216(5) -0.0020(4) 0.0073(4) 0.0003(4)
  O1B 0.0249(4) 0.0158(4) 0.0269(4) 0.0021(3) 0.0157(3) 0.0015(3)
  O2B 0.0147(3) 0.0190(4) 0.0161(3) 0.0026(3) 0.0031(3) -0.0013(3)
  O3B 0.0202(4) 0.0147(4) 0.0292(4) -0.0007(3) 0.0135(3) -0.0005(3)
  N1B 0.0196(5) 0.0160(5) 0.0222(4) -0.0008(4) 0.0116(4) 0.0022(4)
  N2B 0.0178(4) 0.0129(4) 0.0212(4) 0.0012(4) 0.0110(3) 0.0022(3)
  C1B 0.0190(5) 0.0140(5) 0.0174(5) 0.0003(4) 0.0095(4) 0.0002(4)
  C2B 0.0206(5) 0.0313(7) 0.0214(5) 0.0039(5) 0.0086(4) 0.0083(5)
  C3B 0.0138(5) 0.0156(5) 0.0155(4) -0.0024(4) 0.0049(4) -0.0004(4)
  C4B 0.0141(5) 0.0143(5) 0.0183(4) 0.0006(4) 0.0071(4) 0.0029(4)
  C5B 0.0196(5) 0.0265(6) 0.0167(5) -0.0052(5) 0.0044(4) -0.0001(4)
  C6B 0.0282(6) 0.0375(7) 0.0184(5) -0.0029(6) 0.0057(5) 0.0077(5)
  C7B 0.0166(5) 0.0166(5) 0.0116(4) -0.0016(4) 0.0086(4) -0.0014(4)
  O1C 0.0357(5) 0.0156(4) 0.0170(3) 0.0030(4) 0.0119(3) 0.0006(3)
  O2C 0.0237(4) 0.0199(4) 0.0255(4) 0.0040(3) 0.0172(3) 0.0020(3)
  O3C 0.0290(4) 0.0170(4) 0.0268(4) -0.0022(3) 0.0179(3) -0.0017(3)
  N1C 0.0139(4) 0.0145(4) 0.0122(4) 0.0012(3) 0.0047(3) 0.0009(3)
  N2C 0.0222(4) 0.0133(4) 0.0149(4) 0.0018(4) 0.0097(3) 0.0011(3)
  C1C 0.0151(5) 0.0139(5) 0.0131(4) 0.0000(4) 0.0056(4) 0.0000(4)
  C2C 0.0231(6) 0.0313(6) 0.0189(5) 0.0094(5) 0.0093(4) -0.0001(4)
  C3C 0.0148(5) 0.0147(5) 0.0152(4) -0.0012(4) 0.0076(4) 0.0010(4)
  C4C 0.0165(5) 0.0163(5) 0.0138(4) 0.0020(4) 0.0084(4) 0.0023(4)
  C5C 0.0186(5) 0.0245(6) 0.0162(5) -0.0035(5) 0.0066(4) 0.0011(4)
  C6C 0.0250(6) 0.0385(7) 0.0249(6) -0.0125(6) 0.0089(5) 0.0006(5)
  C7C 0.0146(5) 0.0166(5) 0.0122(4) 0.0011(4) 0.0052(4) 0.0020(4)
  O1W 0.0423(6) 0.0230(5) 0.0254(4) 0.0024(4) 0.0121(4) 0.0008(4)
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
  O1A C3A . 1.2255(14) yes
  O2A C7A . 1.2672(14) yes
  O3A C7A . 1.2482(14) yes
  N1A C1A . 1.4923(14) yes
  N1A H1A . 0.952(15) ?
  N1A H2A . 0.890(14) ?
  N1A H3A . 0.910(16) ?
  N2A C3A . 1.3492(14) yes
  N2A C4A . 1.4530(14) ?
  N2A H4A . 0.834(15) ?
  C1A C2A . 1.5235(14) ?
  C1A C3A . 1.5262(15) ?
  C1A H11A . 0.9331 ?
  C2A H21A . 0.9942 ?
  C2A H22A . 0.9942 ?
  C2A H23A . 0.9942 ?
  C4A C5A . 1.5342(15) ?
  C4A C7A . 1.5444(15) ?
  C4A H41A . 0.9935 ?
  C5A C6A . 1.5250(16) ?
  C5A H51A . 1.0095 ?
  C5A H52A . 1.0095 ?
  C6A H61A . 0.9694 ?
  C6A H62A . 0.9694 ?
  C6A H63A . 0.9694 ?
  O1B C3B . 1.2444(13) yes
  O2B C7B . 1.2592(13) yes
  O3B C7B . 1.2539(13) yes
  N1B C1B . 1.4946(14) yes
  N1B H1B . 0.896(14) ?
  N1B H2B . 0.898(16) ?
  N1B H3B . 0.950(14) ?
  N2B C3B . 1.3301(13) yes
  N2B C4B . 1.4638(13) ?
  N2B H4B . 0.855(15) ?
  C1B C2B . 1.5213(15) ?
  C1B C3B . 1.5297(15) ?
  C1B H11B . 0.9674 ?
  C2B H21B . 0.9537 ?
  C2B H22B . 0.9537 ?
  C2B H23B . 0.9537 ?
  C4B C5B . 1.5355(14) ?
  C4B C7B . 1.5392(15) ?
  C4B H41B . 0.9595 ?
  C5B C6B . 1.5249(17) ?
  C5B H51B . 0.9137 ?
  C5B H52B . 0.9137 ?
  C6B H61B . 0.9701 ?
  C6B H62B . 0.9701 ?
  C6B H63B . 0.9701 ?
  O1C C3C . 1.2298(13) yes
  O2C C7C . 1.2624(13) yes
  O3C C7C . 1.2503(14) yes
  N1C C1C . 1.4945(13) yes
  N1C H1C . 0.944(14) ?
  N1C H2C . 0.918(15) ?
  N1C H3C . 0.837(14) ?
  N2C C3C . 1.3394(13) yes
  N2C C4C . 1.4653(13) ?
  N2C H4C . 0.874(15) ?
  C1C C2C . 1.5232(15) ?
  C1C C3C . 1.5362(14) ?
  C1C H11C . 0.9237 ?
  C2C H21C . 0.9681 ?
  C2C H22C . 0.9681 ?
  C2C H23C . 0.9681 ?
  C4C C5C . 1.5320(15) ?
  C4C C7C . 1.5372(14) ?
  C4C H41C . 0.9265 ?
  C5C C6C . 1.5271(17) ?
  C5C H51C . 0.9549 ?
  C5C H52C . 0.9549 ?
  C6C H61C . 0.9694 ?
  C6C H62C . 0.9694 ?
  C6C H63C . 0.9694 ?
  O1W H1W . 0.82(2) ?
  O1W H2W . 0.840(19) ?
_cod_database_code 2012875