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#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/18/2001864.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2001864
loop_
_publ_author_name
'Campbell, J. A.'
'Freer, A. A.'
'Robins, D. J.'
_publ_section_title
;
 Structure of N-acetyl-<small>L</small>-homocarnosine
 monohydrate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              495
_journal_page_last               497
_journal_paper_doi               10.1107/S0108270192009119
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C12 H18 N4 O4,H2 O1'
_chemical_formula_sum            'C12 H20 N4 O5'
_chemical_formula_weight         300.3
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.1810(10)
_cell_length_b                   13.9190(10)
_cell_length_c                   14.5470(10)
_cell_volume                     1454.0(2)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    0.101
_exptl_crystal_density_diffrn    1.37
_exptl_crystal_F_000             640
_cod_data_source_file            al1013.cif
_cod_data_source_block           al1013_structure_1_of_1
_cod_original_cell_volume        1454.1
_cod_database_code               2001864
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
O(1) .1392(3) .33760(10) .35210(10) .039
O(2) .3214(3) .22230(10) .40770(10) .039
O(3) .5081(3) .49000(10) .33610(10) .036
O(4) .5844(3) .8946(2) .42070(10) .045
O(100) -.0920(3) .7894(2) .3476(2) .057
N(1) .3175(3) .47690(10) .45810(10) .028
N(2) .5876(3) .3964(2) .66870(10) .029
N(3) .4677(3) .5063(2) .7538(2) .034
N(4) .3060(3) .8413(2) .3705(2) .036
C(1) .2653(4) .3075(2) .4041(2) .028
C(2) .3617(3) .3762(2) .4725(2) .025
C(3) .3122(4) .3444(2) .5706(2) .031
C(4) .4012(4) .4045(2) .6436(2) .028
C(5) .6221(4) .4585(2) .7354(2) .033
C(6) .3285(4) .4739(2) .6970(2) .034
C(7) .3963(4) .5270(2) .3899(2) .027
C(8) .3383(4) .6311(2) .3826(2) .035
C(9) .4628(4) .6904(2) .3200(2) .038
C(10) .3791(5) .7857(2) .2933(2) .039
C(11) .4123(4) .8909(2) .4286(2) .037
C(12) .3158(5) .9444(3) .5031(3) .063
H(N1) .25200 .51490 .50110 ?
H(N2) .67350 .34830 .64290 ?
H(2) .49850 .36889 .46190 ?
H(N3) .44513 .56709 .79469 ?
H(31) .34580 .27710 .57830 ?
H(32) .17460 .35370 .57450 ?
H(4) .15140 .83610 .37980 ?
H(5) .73135 .47859 .76056 ?
H(6) .19272 .51084 .70100 ?
H(81) .33800 .65820 .44240 ?
H(82) .20410 .63600 .36010 ?
H(91) .57800 .69720 .34920 ?
H(92) .49830 .65180 .26330 ?
H(101) .48430 .82430 .25780 ?
H(102) .28530 .77910 .25470 ?
H(121) .36560 .90590 .55850 ?
H(122) .37040 1.01490 .51680 ?
H(123) .18760 .93770 .50270 ?
H(OW1) -.1880 .81520 .35550 ?
H(OW2) -.11270 .81200 .28200 ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C(2) N(1) C(7) 121.1(3)
C(5) N(3) C(6) 108.8(3)
O(1) C(1) O(2) 125.0(3)
O(2) C(1) C(2) 114.5(3)
N(1) C(2) C(3) 111.2(2)
C(2) C(3) C(4) 113.5(3)
N(2) C(4) C(6) 106.2(3)
N(2) C(5) N(3) 108.7(3)
O(3) C(7) N(1) 121.9(3)
N(1) C(7) C(8) 115.8(3)
C(8) C(9) C(10) 113.4(3)
O(4) C(11) N(4) 122.2(3)
N(4) C(11) C(12) 117.1(3)
C(4) N(2) C(5) 108.7(3)
C(10) N(4) C(11) 123.8(3)
O(1) C(1) C(2) 120.5(3)
N(1) C(2) C(1) 114.0(2)
C(1) C(2) C(3) 108.5(2)
N(2) C(4) C(3) 123.5(3)
C(3) C(4) C(6) 130.3(3)
N(3) C(6) C(4) 107.6(3)
O(3) C(7) C(8) 122.3(3)
C(7) C(8) C(9) 113.6(3)
N(4) C(10) C(9) 114.3(3)
O(4) C(11) C(12) 120.7(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O(1) C(1) 1.252(4)
O(3) C(7) 1.234(4)
N(1) C(2) 1.453(3)
N(2) C(4) 1.393(4)
N(3) C(5) 1.321(4)
N(4) C(10) 1.461(4)
C(1) C(2) 1.543(4)
C(3) C(4) 1.495(4)
C(7) C(8) 1.512(4)
C(9) C(10) 1.507(4)
O(2) C(1) 1.255(4)
O(4) C(11) 1.242(4)
N(1) C(7) 1.338(4)
N(2) C(5) 1.322(4)
N(3) C(6) 1.374(4)
N(4) C(11) 1.332(4)
C(2) C(3) 1.537(4)
C(4) C(6) 1.345(4)
C(8) C(9) 1.519(4)
C(11) C(12) 1.487(5)
O(100) H(OW1) 0.791
O(100) H(OW2) 1.016
N(1) H(N1) 0.944
N(2) H(N2) 0.985
N(3) H(N3) 1.047
N(4) H(4) 1.121
C(2) H(2) 0.999
C(3) H(31) 0.973
C(3) H(32) 0.998
C(5) H(5) 0.910
C(6) H(6) 1.104
C(8) H(81) 0.949
C(8) H(82) 1.020
C(9) H(91) 0.935
C(9) H(92) 1.017
C(10) H(101) 1.061
C(10) H(102) 0.882
C(12) H(121) 1.032
C(12) H(122) 1.075
C(12) H(123) 0.925
