#------------------------------------------------------------------------------
#$Date: 2022-09-05 12:44:03 +0300 (Mon, 05 Sep 2022) $
#$Revision: 277628 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/11/2101131.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_2101131
loop_
_publ_author_name
'Tereshko, V.'
'Monserrat, J. M.'
'Pérez-Folch, J.'
'Aymamí, J.'
'Fita, I.'
'Subirana, J. A.'
_publ_section_title
;
 Structure of the stacked cyclic oligoamides: 1,6-diaza-2,7-cyclodecadione and
 1,5,9-triaza-2,6,10-cyclododecatrione. A ring model of the α-helix
;
_journal_coden_ASTM              ASBSDK
_journal_issue                   2
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science
;
_journal_page_first              243
_journal_page_last               251
_journal_paper_doi               10.1107/S0108768193008924
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C9 H15 N3 O3'
_chemical_formula_weight         213
_space_group_crystal_system      trigonal
_space_group_IT_number           160
_space_group_name_Hall           'R 3 -2"'
_space_group_name_H-M_alt        'R 3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   13.74(2)
_cell_length_b                   13.74(2)
_cell_length_c                   4.820(10)
_cell_volume                     788(2)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_crystal_density_diffrn    1.35
_cod_data_source_file            se0129.cif
_cod_data_source_block           se0129b
_cod_original_cell_volume        788(4)
_cod_original_sg_symbol_H-M      'R 3 m {hexagonal axes}'
_cod_database_code               2101131
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 -y,-x,z
5 x,x-y,z
6 -x+y,y,z
7 x+2/3,y+1/3,z+1/3
8 -y+2/3,x-y+1/3,z+1/3
9 -x+y+2/3,-x+1/3,z+1/3
10 -y+2/3,-x+1/3,z+1/3
11 x+2/3,x-y+1/3,z+1/3
12 -x+y+2/3,y+1/3,z+1/3
13 x+1/3,y+2/3,z+2/3
14 -y+1/3,x-y+2/3,z+2/3
15 -x+y+1/3,-x+2/3,z+2/3
16 -y+1/3,-x+2/3,z+2/3
17 x+1/3,x-y+2/3,z+2/3
18 -x+y+1/3,y+2/3,z+2/3
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C(4) -.2182(4) -.1633(4) .1469
N(1) -.1221(6) -.1644(6) .206(2)
C(2) -.0460(7) -.1705(7) .037(2)
O(2) -.0570(6) -.1788(7) -.209(2)
H(1) -.078(2) -.157(4) .407(3)
H(4) -.2997(4) -.2284(4) .1711
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C(3) C(4) N(1) 119.8(7)
C(2) N(1) C(4) 131.2(5)
N(1) C(2) C(3) 121.5(7)
C(2) C(3) C(4) 121.1(7)
O(2) C(2) N(1) 122.2(8)
O(2) C(2) C(3) 116.2(8)
C(2) N(1) H(1) 97.3(7)
N(1) C(4) H(4) 127.3(4)
H(1) N(1) C(4) 131.5(8)
C(3) C(4) H(4) 108.9(8)
H(3) C(3) C(2) 127.0(8)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C(3) C(4) 1.490(10)
N(1) C(4) 1.357(8)
C(2) N(1) 1.360(9)
C(2) C(3) 1.438(9)
O(2) C(2) 1.199(9)
H(1) N(1) 1.120(10)
H(4) C(4) 1.030(10)
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1 'Vaitkus, Antanas' 2022-09-05T12:25:00+03:00
'Updated space group information.'
2 'Vaitkus, Antanas' 2022-09-05T12:43:00+03:00
'Updated bibliographic information.'
