data_2011375
_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
;
loop_
_publ_author_name
  'Sakamoto, Jun'
  'Nakagawa, Takashi'
  'Kanehisa, Nobuko'
  'Kai, Yasushi'
  'Katsura, Masahiro'
_chemical_formula_moiety  'C4 H8 N2 O2'
_chemical_formula_sum  'C4 H8 N2 O2'
_chemical_formula_weight  116.12
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  1/2+x,1/2-y,1/2-z
  -x,1/2+y,-z
  1/2-x,-y,1/2+z
  -x,-y,-z
  1/2-x,1/2+y,1/2+z
  x,1/2-y,z
  1/2+x,y,1/2-z
_cell_length_a  9.778(2)
_cell_length_b  10.879(2)
_cell_length_c  5.706(2)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  607.0(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  296.2
_exptl_crystal_density_diffrn  1.271
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)  .92580(10)
  .10580(10)
  .2067(2)  .0596(4) Uani d . 1.00 . . O
  N(1) 1.14960(10)
  .0804(2)  .1445(3)  .0494(4) Uani d . 1.00 . . N
  C(1) 1.0771(3)  .2500  .3921(4)  .0418(6) Uani d S 1.00 . . C
  C(2) 1.04520(10)
  .1379(2)  .2414(3)  .0402(4) Uani d . 1.00 . . C
  C(3)  .9925(4)  .2500  .6160(5)  .0629(10) Uani d S 1.00 . . C
  H(1) 1.238(2)  .102(2)  .170(4)  .068(6) Uiso calc . 1.00 . . H
  H(2) 1.131(2)  .012(2)  .041(3)  .058(5) Uiso calc . 1.00 . . H
  H(3) 1.172(2)  .2500  .423(4)  .031(6) Uiso calc S 1.00 . . H
  H(4) 1.020(2)  .179(2)  .703(4)  .090(8) Uiso calc . 1.00 . . H
  H(5)  .899(4)  .2500  .571(6)  .080(10) Uiso calc S 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)  .0284(6)  .0761(10)  .0741(9)  -.0074(6)  .0034(6)  -.0253(7)
  N(1)  .0288(8)  .0556(9)  .0637(9)  .0012(7)  -.0029(7)  -.0114(8)
  C(1)  .0350(10)
  .0500(10)
  .0410(10)
  .0000  -.0080(10)
  .0000
  C(2)  .0305(7)  .0487(9)  .0413(8)  -.0015(7)  -.0026(6)  .0021(8)
  C(3)  .085(2)  .069(2)  .0350(10)
  .0000  .0000(10)
  .0000
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(2) . . 1.235(2) no
  N(1) C(2) . . 1.319(2) no
  N(1) H(1) . .  .90(2) no
  N(1) H(2) . .  .96(2) no
  C(1) C(2) . . 1.524(2) no
  C(1) C(2) . 7_555 1.524(2) no
  C(1) C(3) . . 1.522(4) no
  C(1) H(3) . .  .95(2) no
  C(3) H(4) . .  .96(3) no
  C(3) H(4) . 7_555  .96(3) no
  C(3) H(5) . .  .95(3) no