data_2011356
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  e413
_journal_page_last  e413
_publ_section_title
;
3-Chloropropionamide
;
loop_
_publ_author_name
  'Sakamoto,  Jun'
  'Nakagawa, Takashi'
  'Kanehisa, Nobuko'
  'Kai, Yasushi'
  'Katsura,  Masahiro'
_chemical_formula_moiety  'C3 H6 Cl N O'
_chemical_formula_sum  'C3 H6 Cl N O'
_chemical_formula_weight  107.54
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  -x,1/2+y,1/2-z
  -x,-y,-z
  x,1/2-y,1/2+z
_cell_length_a  6.880(2)
_cell_length_b  8.201(3)
_cell_length_c  9.298(2)
_cell_angle_alpha  90
_cell_angle_beta  105.590(10)
_cell_angle_gamma  90
_cell_volume  505.3(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  296.2
_exptl_crystal_density_diffrn  1.414
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
  Cl(1)  .13036(9)  .23613(9)  .61173(8)  .0644(2) Uani d . 1.00 . . Cl
  O(1)  -.3580(2)  .1309(2)  .6592(2)  .0406(4) Uani d . 1.00 . . O
  N(1)  -.4319(3)  .1839(3)  .4135(2)  .0468(5) Uani d . 1.00 . . N
  C(1)  -.3467(3)  .2198(2)  .5548(2)  .0345(5) Uani d . 1.00 . . C
  C(2)  -.2344(4)  .3796(3)  .5838(3)  .0476(6) Uani d . 1.00 . . C
  C(3)  -.0272(4)  .3611(3)  .6918(3)  .0525(7) Uani d . 1.00 . . C
  H(1)  -.409(4)  .249(3)  .348(3)  .050(7) Uiso calc . 1.00 . . H
  H(2)  -.504(4)  .098(4)  .388(3)  .058(7) Uiso calc . 1.00 . . H
  H(3)  .037(4)  .462(4)  .717(3)  .075(8) Uiso calc . 1.00 . . H
  H(4)  -.038(4)  .302(3)  .786(3)  .052(7) Uiso calc . 1.00 . . H
  H(5)  -.230(4)  .431(4)  .493(3)  .058(7) Uiso calc . 1.00 . . H
  H(6)  -.310(4)  .456(4)  .632(3)  .061(7) 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
  Cl(1)  .0507(4)  .0737(5)  .0666(5)  -.0013(3)  .0121(3)  .0024(3)
  O(1)  .0503(8)  .0399(8)  .0304(7)  -.0066(6)  .0085(6)  .0015(6)
  N(1)  .0560(10)
  .0520(10)
  .0292(10)  -.0139(9)  .0058(8)  .0030(9)
  C(1)  .0331(9)  .0360(9)  .0340(10)
  .0011(8)  .0075(8)  .0009(8)
  C(2)  .0570(10)
  .0330(10)
  .0500(10)
  -.0049(10)  .0080(10)
  .0007(9)
  C(3)  .0550(10)
  .0530(10)
  .0460(10)
  -.0200(10)
  .0070(10)
  -.0080(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
  Cl(1) C(3) . . 1.793(3) no
  O(1) C(1) . . 1.233(3) no
  N(1) C(1) . . 1.320(3) no
  N(1) H(1) . .  .85(3) no
  N(1) H(2) . .  .86(3) no
  C(1) C(2) . . 1.508(3) no
  C(2) C(3) . . 1.515(3) no
  C(2) H(5) . .  .95(3) no
  C(2) H(6) . .  .99(3) no
  C(3) H(3) . .  .94(3) no
  C(3) H(4) . . 1.03(3) no