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#$Date: 2014-07-11 17:35:18 +0300 (Fri, 11 Jul 2014) $
#$Revision: 120071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/10/1101072.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_1101072
_journal_name_full 'Nucleos.Nucleot. '
_journal_volume 16
_journal_year 1997
_journal_page_first 2193
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/a'
loop_
_publ_author_name
"A.V.Arakali"
"J.McCloskey"
"R.Parthasarathy"
"J.L.Alderfer"
"G.B.Chheda"
"T.Srikrishnan"
_chemical_formula_sum 'C4 H11 N3 O3'
_chemical_formula_moiety
;
C4 H9 N3 O2,H2 O1
;
_chemical_name_common
;
N-(Aminoiminomethyl)-N-methylglycine monohydrate
;
_cell_volume  724.038
_symmetry_cell_setting monoclinic
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,z
_cell_length_a 12.159(1)
_cell_length_b 5.038(2)
_cell_length_c 12.491(2)
_cell_angle_alpha 90
_cell_angle_beta 108.87(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.6719(2) 0.1308(4) 0.3807(2)
C1 C 0.4956(2) -0.2429(5) 0.3498(2)
N2 N 0.5645(2) -0.2159(4) 0.2743(2)
C2 C 0.3986(1) -0.0381(5) 0.3295(2)
O1 O 0.3482(1) -0.0286(4) 0.4019(1)
N3 N 0.6923(2) 0.0282(5) 0.2106(2)
O2 O 0.3751(1) 0.1047(4) 0.2433(1)
C3 C 0.6421(2) -0.0212(5) 0.2889(2)
C4 C 0.5284(2) -0.3673(6) 0.1691(2)
O3 O 0.3103(2) 0.1403(5) 0.0150(1)
H1 H 0.217(3) 0.194(8) 0.006(3)
H2 H 0.339(2) 0.116(6) 0.089(2)
H3 H 0.461(2) -0.428(5) 0.339(2)
H4 H 0.548(2) -0.227(6) 0.430(2)
H5 H 0.592(3) -0.432(6) 0.15(2)
H6 H 0.471(3) -0.505(8) 0.171(3)
H7 H 0.483(3) -0.252(8) 0.105(3)
H8 H 0.728(2) 0.261(6) 0.387(2)
H9 H 0.650(2) 0.100(7) 0.443(2)
H10 H 0.748(2) 0.159(6) 0.224(2)
H11 H 0.671(2) -0.050(7) 0.141(2)
_cod_database_code 1101072
_journal_paper_doi 10.1080/07328319708002567