#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/03/7100393.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_7100393
_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                   5.7200(4)
_cell_length_b                   10.1600(5)
_cell_length_c                   16.2410(7)
_cell_measurement_temperature    120
_cell_volume                     943.85(9)
_diffrn_ambient_temperature      120
_exptl_crystal_density_diffrn    1.198
_oxford_refine_ls_scale          3.85(16)
_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               7100393
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 0.2393(4) -0.06670(15) 0.44124(12) 0.0246 1.0000 Uani . . . . . .
N1 N 0.1421(5) 0.14787(19) 0.44733(17) 0.0231 1.0000 Uani . . . . . .
C1 C 0.2763(5) 0.0501(2) 0.42013(16) 0.0176 1.0000 Uani . . . . . .
C2 C 0.4747(5) 0.0789(2) 0.36298(16) 0.0180 1.0000 Uani . . . . . .
C3 C 0.5092(6) 0.1965(3) 0.32958(19) 0.0266 1.0000 Uani . . . . . .
C4 C 0.6314(6) -0.0361(3) 0.3434(2) 0.0263 1.0000 Uani . . . . . .
H11 H 0.169(7) 0.229(4) 0.436(2) 0.049(11) 1.0000 Uiso . . . . . .
H12 H 0.026(7) 0.127(3) 0.482(2) 0.028(9) 1.0000 Uiso . . . . . .
H31 H 0.405(7) 0.270(3) 0.343(2) 0.037(10) 1.0000 Uiso . . . . . .
H32 H 0.639(7) 0.210(3) 0.291(2) 0.027(9) 1.0000 Uiso . . . . . .
H41 H 0.755(9) -0.008(4) 0.307(2) 0.048(11) 1.0000 Uiso . . . . . .
H42 H 0.700(6) -0.072(3) 0.395(2) 0.032(9) 1.0000 Uiso . . . . . .
H43 H 0.537(7) -0.106(4) 0.316(2) 0.040(10) 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 . 1.253(2) yes
N1 . C1 . 1.331(3) yes
N1 . H11 . 0.86(4) no
N1 . H12 . 0.90(4) no
C1 . C2 . 1.495(4) yes
C2 . C3 . 1.327(3) yes
C2 . C4 . 1.506(4) yes
C3 . H31 . 0.98(4) no
C3 . H32 . 0.98(3) no
C4 . H41 . 0.97(5) no
C4 . H42 . 0.99(4) no
C4 . H43 . 1.00(4) no
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 6346
