#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/03/7100390.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_7100390
loop_
_publ_author_name
'Bruce Foxman'
'Volker Enkelmann'
'Evan R. Guggenheim'
'Chengyun Guo'
'Magali B. Hickey'
_publ_section_title
;
Conformational Polymorphism of Methacrylamide
;
_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           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 113.1620(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.0920(5)
_cell_length_b                   6.0470(4)
_cell_length_c                   9.4610(5)
_cell_measurement_temperature    120
_cell_volume                     478.23(5)
_diffrn_ambient_temperature      120
_exptl_crystal_density_diffrn    1.182
_oxford_refine_ls_scale          8.4(5)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C4 H7 N1 O1'
_cod_database_code               7100390
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,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 0.66728(16) 0.1956(3) 0.04026(16) 0.0304 1.0000 Uani . . . . . .
N1 N 0.4358(2) 0.1855(4) -0.1680(2) 0.0260 1.0000 Uani . . . . . .
C1 C 0.5779(2) 0.2765(4) -0.0855(2) 0.0212 1.0000 Uani . . . . . .
C2 C 0.6261(2) 0.4760(4) -0.1492(2) 0.0215 1.0000 Uani . . . . . .
C3 C 0.7737(3) 0.5554(5) -0.0749(3) 0.0361 1.0000 Uani . . . . . .
C4 C 0.5090(3) 0.5827(5) -0.2921(3) 0.0350 1.0000 Uani . . . . . .
H31 H 0.807(3) 0.685(5) -0.112(3) 0.053(9) 1.0000 Uiso . . . . . .
H32 H 0.849(2) 0.479(4) 0.018(3) 0.037(7) 1.0000 Uiso . . . . . .
H41 H 0.562(3) 0.709(5) -0.322(3) 0.046(8) 1.0000 Uiso . . . . . .
H42 H 0.466(3) 0.475(5) -0.380(3) 0.047(7) 1.0000 Uiso . . . . . .
H43 H 0.419(3) 0.640(5) -0.267(3) 0.078(11) 1.0000 Uiso . . . . . .
H11 H 0.369(3) 0.244(5) -0.257(3) 0.051(8) 1.0000 Uiso . . . . . .
H12 H 0.405(2) 0.061(4) -0.126(3) 0.033(7) 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 . 1.247(2) yes
N1 . C1 . 1.337(2) yes
N1 . H11 . 0.89(3) no
N1 . H12 . 0.94(3) no
C1 . C2 . 1.490(3) yes
C2 . C3 . 1.335(3) yes
C2 . C4 . 1.498(3) yes
C3 . H31 . 0.96(3) no
C3 . H32 . 0.99(2) no
C4 . H41 . 1.00(3) no
C4 . H42 . 1.01(3) no
C4 . H43 . 1.00(3) no
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 6346
