#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2010914.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_2010914
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  568
_journal_page_last  569
_publ_section_title
;
N-M\'ethyl succinimide
;
loop_
_publ_author_name
  'Tenon, J.A.'
  'Carles, M.'
  'Aycard, J.P.'
_chemical_formula_sum  'C5 H7 N1 O2'
_chemical_formula_weight  113.12
_symmetry_cell_setting  'monoclinic'
_symmetry_space_group_name_h-m  'P 21/n'
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
_cell_length_a  9.1010(10)
_cell_length_b  6.0730(10)
_cell_length_c  10.3120(10)
_cell_angle_alpha  90.00
_cell_angle_beta  106.280(10)
_cell_angle_gamma  90.00
_cell_volume  547.1(2)
_cell_formula_units_z  4.00
_cell_measurement_temperature  294
_exptl_crystal_density_diffrn  1.37
_diffrn_ambient_temperature  294
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
  C1  .2900(2)  -.1087(3) 1.0042(2)  .0513(5) Uij 1.00
  C2  .1698(2)  -.2878(3)  .9770(2)  .0516(5) Uij 1.00
  C3  .0352(2)  -.1921(3)  .8737(2)  .0433(4) Uij 1.00
  N4  .07880(10)
  .0054(2)  .83190(10)
  .0398(4) Uij 1.00
  C5  .2292(2)  .0578(3)  .8959(2)  .0421(4) Uij 1.00
  O3  -.09160(10)
  -.2692(2)  .83040(10)
  .0696(4) Uij 1.00
  O5  .29450(10)
  .2163(2)  .86810(10)
  .0664(4) Uij 1.00
  C4  -.0179(2)  .1313(3)  .7206(2)  .0617(6) Uij 1.00
  H11  .3940  -.1570 1.0030  .0507 Uiso 1.00
  H12  .2980  -.0390 1.0880  .0507 Uiso 1.00
  H21  .1400  -.3460 1.0650  .0507 Uiso 1.00
  H22  .2010  -.4230  .9370  .0507 Uiso 1.00
  H41  .0130  .2740  .7340  .0507 Uiso 1.00
  H42  -.0030  .0760  .6260  .0507 Uiso 1.00
  H43  -.1350  .1180  .7280  .0507 Uiso 1.00
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  C1  .0429(8)  .0500(10)
  .0560(10)
  -.0004(8)  .0055(8)  .0010(9)
  C2  .0558(9)  .0413(9)  .0554(9)  -.0017(8)  .0117(8)  .0053(9)
  C3  .0428(7)  .0456(9)  .0423(8)  -.0066(7)  .0131(6)  -.0050(8)
  N4  .0377(6)  .0390(6)  .0409(7)  .0019(6)  .0078(5)  .0013(7)
  C5  .0400(7)  .0375(8)  .0497(9)  -.0031(7)  .0140(6)  -.0035(8)
  O3  .0504(6)  .0764(8)  .0753(9)  -.0248(6)  .0068(7)  .0050(8)
  O5  .0569(7)  .0526(7)  .0898(9)  -.0148(6)  .0209(7)  .0089(7)
  C4  .0590(10)
  .0620(10)
  .0570(10)
  .0070(10)
  .0043(9)  .0170(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  C1 C2 . . 1.512(2) yes
  C1 C5 . . 1.493(2) yes
  C1 H11 . .  .9933 ?
  C1 H12 . .  .9503 ?
  C2 C3 . . 1.497(2) yes
  C2 H21 . . 1.0787 ?
  C2 H22 . .  .9922 ?
  C3 N4 . . 1.371(2) yes
  C3 O3 . . 1.209(2) yes
  N4 C5 . . 1.380(2) yes
  N4 C4 . . 1.452(2) yes
  C5 O5 . . 1.207(2) yes
  C4 H41 . .  .9091 ?
  C4 H42 . . 1.0743 ?
  C4 H43 . . 1.0935 ?