#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/13/2011376.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_2011376
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  e411
_journal_page_last  e412
_publ_section_title
;
Methylmalonamide and ethylmalonamide
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
_publ_author_name
  'Sakamoto, Jun'
  'Nakagawa, Takashi'
  'Kanehisa, Nobuko'
  'Kai, Yasushi'
  'Katsura, Masahiro'
_chemical_formula_moiety  'C5 H10 N2 O2 '
_chemical_formula_sum            'C5 H10 N2 O2'
_[local]_cod_chemical_formula_sum_orig 'C5 H10 N2 O2 '
_chemical_formula_weight  130.15
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  1/2-x,1/2+y,1/2-z
  -x,-y,-z
  1/2+x,1/2-y,1/2+z
_cell_length_a  6.5700(10)
_cell_length_b  9.5020(10)
_cell_length_c  11.0320(10)
_cell_angle_alpha  90
_cell_angle_beta  96.690(10)
_cell_angle_gamma  90
_cell_volume  684.1(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  296.2
_exptl_crystal_density_diffrn  1.264
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  O(1)  .1713(2)  .07560(10)
  .40070(10)
  .0459(4) Uani d . 1.00 . . O
  O(2)  .1758(2)  .08010(10)
  .12230(10)
  .0392(4) Uani d . 1.00 . . O
  N(1)  .1488(3)  -.1502(2)  .0806(2)  .0404(5) Uani d . 1.00 . . N
  N(2)  .1278(3)  -.1549(2)  .4256(2)  .0448(5) Uani d . 1.00 . . N
  C(1)  .3394(3)  -.0800(2)  .2716(2)  .0313(5) Uani d . 1.00 . . C
  C(3)  .2053(3)  -.0466(2)  .3723(2)  .0315(5) Uani d . 1.00 . . C
  C(4)  .5393(3)  .0029(3)  .2888(2)  .0453(7) Uani d . 1.00 . . C
  C(5)  .6802(4)  -.0347(5)  .1951(3)  .0760(10)
  Uani d . 1.00 . . C
  C(6)  .2145(3)  -.0436(2)  .1504(2)  .0292(5) Uani d . 1.00 . . C
  H(1)  .193(3)  -.238(3)  .098(2)  .056(7) Uiso calc . 1.00 . . H
  H(2)  .071(3)  -.132(2)  .015(2)  .054(7) Uiso calc . 1.00 . . H
  H(3)  .041(3)  -.136(2)  .481(2)  .049(6) Uiso calc . 1.00 . . H
  H(4)  .161(4)  -.238(3)  .406(2)  .059(7) Uiso calc . 1.00 . . H
  H(5)  .367(3)  -.180(2)  .273(2)  .028(5) Uiso calc . 1.00 . . H
  H(6)  .507(3)  .104(2)  .286(2)  .047(6) Uiso calc . 1.00 . . H
  H(7)  .602(4)  -.022(2)  .368(2)  .062(7) Uiso calc . 1.00 . . H
  H(8)  .705(5)  -.136(4)  .196(3)  .120(10)
  Uiso calc . 1.00 . . H
  H(9)  .614(5)  -.021(3)  .109(3)  .095(9) Uiso calc . 1.00 . . H
  H(10)  .799(5)  .021(3)  .208(3)  .082(8) Uiso calc . 1.00 . . H
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
  O(1)  .0621(9)  .0284(7)  .0524(9)  -.0017(7)  .0285(7)  -.0042(7)
  O(2)  .0446(8)  .0263(7)  .0451(8)  -.0002(6)  -.0009(6)  .0039(6)
  N(1)  .0500(10)
  .0300(9)  .0389(10)  .0035(8)  -.0029(8)  -.0022(8)
  N(2)  .0620(10)
  .0296(10)  .0480(10)
  .0005(9)  .0279(10)  -.0001(8)
  C(1)  .0341(10)  .0284(9)  .0323(10)  .0040(8)  .0082(7)  .0010(8)
  C(3)  .0347(10)  .0294(10)  .0308(10)  .0006(8)  .0057(8)  .0000(8)
  C(4)  .0320(10)
  .064(2)  .0410(10)
  -.0020(10)
  .0041(9)  .0010(10)
  C(5)  .0370(10)
  .120(3)  .076(2)  -.005(2)  .0230(10)
  -.006(2)
  C(6)  .0268(8)  .0294(10)  .0332(10)  .0004(8)  .0111(7)  .0019(8)
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
  O(1) C(3) . . 1.230(2) no
  O(2) C(6) . . 1.235(2) no
  N(1) C(6) . . 1.314(3) no
  N(1) H(1) . .  .90(3) no
  N(1) H(2) . .  .85(3) no
  N(2) C(3) . . 1.317(3) no
  N(2) H(3) . .  .91(2) no
  N(2) H(4) . .  .86(3) no
  C(1) C(3) . . 1.530(3) no
  C(1) C(4) . . 1.524(3) no
  C(1) C(6) . . 1.525(3) no
  C(1) H(5) . .  .96(2) no
  C(4) C(5) . . 1.508(4) no
  C(4) H(6) . .  .98(2) no
  C(4) H(7) . .  .95(3) no
  C(5) H(8) . .  .98(4) no
  C(5) H(9) . . 1.00(3) no
  C(5) H(10) . .  .96(3) no
_cod_database_code 2011376