#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/03/7100391.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_7100391
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b418869a
_journal_year                    2005
_chemical_formula_moiety         'C4 H7 N1 O1'
_chemical_formula_sum            'C4 H7 N O'
_chemical_formula_weight         85.11
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   5.934(7)
_cell_length_b                   10.242(5)
_cell_length_c                   16.436(3)
_cell_measurement_temperature    294
_cell_volume                     998.9(13)
_diffrn_ambient_temperature      294
_exptl_crystal_density_diffrn    1.132
_oxford_refine_ls_scale          1.41(3)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'C4 H7 N1 O1'
_cod_database_code               7100391
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,z
x+1/2,-y+1/2,-z
x,-y+1/2,z+1/2
-x,y+1/2,-z+1/2
-x+1/2,-y,z+1/2
x+1/2,y,-z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
O1 O 0.2161(6) -0.0826(3) 0.4389(2) 0.0879 1.0000 Uani . . . . . .
N1 N 0.1617(6) 0.1329(3) 0.4462(3) 0.0803 1.0000 Uani . . . . . .
C1 C 0.2732(9) 0.0296(4) 0.4192(3) 0.0679 1.0000 Uani . . . . . .
C2 C 0.4679(9) 0.0506(4) 0.3654(3) 0.0682 1.0000 Uani . . . . . .
C3 C 0.5244(11) 0.1708(5) 0.3357(4) 0.1302 1.0000 Uani . . . . . .
C4 C 0.5941(11) -0.0614(5) 0.3420(4) 0.1218 1.0000 Uani . . . . . .
H31 H 0.4366 0.2450 0.3497 0.1565 1.0000 Uiso . . . . . .
H32 H 0.6516 0.1801 0.3011 0.1565 1.0000 Uiso . . . . . .
H41 H 0.7145 -0.0355 0.3076 0.1459 1.0000 Uiso . . . . . .
H42 H 0.6530 -0.1027 0.3892 0.1459 1.0000 Uiso . . . . . .
H43 H 0.4988 -0.1205 0.3138 0.1459 1.0000 Uiso . . . . . .
H11 H 0.0354 0.1217 0.4810 0.0963 1.0000 Uiso . . . . . .
H12 H 0.2081 0.2182 0.4307 0.0963 1.0000 Uiso . . . . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 . C1 . 1.241(5) yes
N1 . C1 . 1.324(5) yes
N1 . H11 . 0.950 no
N1 . H12 . 0.950 no
C1 . C2 . 1.470(6) yes
C2 . C3 . 1.366(6) yes
C2 . C4 . 1.422(6) yes
C3 . H31 . 0.950 no
C3 . H32 . 0.950 no
C4 . H41 . 0.950 no
C4 . H42 . 0.950 no
C4 . H43 . 0.950 no
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 6346
