#------------------------------------------------------------------------------
#$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2007132.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_2007132
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1998
_journal_volume 54
_journal_page_first  436
_journal_page_last  437
_publ_section_title
;
2-(N-Acetylamino)pent-4-ynamide
;
loop_
_publ_author_name
  ' Crisp, Geoffrey T.'
  ' Jiang, Yin-Lin '
  ' Tiekink, Edward R.T. '
_chemical_formula_moiety  'C7 H10 N2 O2'
_chemical_formula_sum  'C7 H10 N2 O2'
_chemical_formula_weight  154.17
_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  7.5160(10)
_cell_length_b  12.962(2)
_cell_length_c  8.5500(10)
_cell_angle_alpha  90
_cell_angle_beta  97.780(10)
_cell_angle_gamma  90
_cell_volume  825.3(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  213
_exptl_crystal_density_diffrn  1.241
_diffrn_ambient_temperature  213
_refine_ls_R_factor_obs  .0441
_refine_ls_wR_factor_obs  .0511
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_calc_flag
_atom_site_calc_attached_atom
  O1  .5159(2)  .15334(10)  .03550(10)
  .0362(4) Uani ? ?
  O22  .2949(2)  .08380(10)
  -.47510(10)
  .0421(4) Uani ? ?
  N1  .4552(2)  .26630(10)
  -.1640(2)  .0306(4) Uani ? ?
  N21  .4382(2)  .01920(10)
  -.2470(2)  .0281(4) Uani ? ?
  C1  .5146(2)  .17680(10)
  -.1050(2)  .0253(4) Uani ? ?
  C2  .5759(2)  .09870(10)
  -.2204(2)  .0268(4) Uani ? ?
  C3  .7547(2)  .0480(2)  -.1541(2)  .0359(5) Uani ? ?
  C4  .8995(3)  .1231(2)  -.1154(3)  .0493(6) Uani ? ?
  C5 1.0125(4)  .1843(2)  -.0813(4)  .0840(10)
  Uani ? ?
  C22  .3073(2)  .01830(10)
  -.3697(2)  .0293(4) Uani ? ?
  C23  .1764(3)  -.0691(2)  -.3704(3)  .0404(6) Uani ? ?
  H1a  .462(3)  .278(2)  -.265(3)  .042(6) Uiso ? ?
  H1b  .418(3)  .315(2)  -.092(3)  .050(6) Uiso ? ?
  H2  .583(2)  .1330(10)
  -.323(2)  .024(4) Uiso ? ?
  H3a  .744(3)  .006(2)  -.051(2)  .049(6) Uiso ? ?
  H3b  .789(3)  -.002(2)  -.225(3)  .051(6) Uiso ? ?
  H5 1.100(4)  .234(2)  -.058(4)  .110(10)
  Uiso ? ?
  H21  .435(3)  -.028(2)  -.181(2)  .038(6) Uiso ? ?
  H23a  .209(3)  -.116(2)  -.288(3)  .057(7) Uiso ? ?
  H23b  .172(3)  -.107(2)  -.465(3)  .079(9) Uiso ? ?
  H23c  .077(5)  -.044(2)  -.364(4)  .100(10)
  Uiso ? ?
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
  O1  .0577(9)  .0314(7)  .0206(6)  .0055(6)  .0090(6)  .0030(5)
  O22  .0416(8)  .0448(8)  .0375(7)  -.0072(6)  -.0036(6)  .0161(6)
  N1  .0422(9)  .0268(8)  .0242(8)  .0052(7)  .0094(7)  .0026(6)
  N21  .0369(8)  .0238(7)  .0239(7)  -.0008(6)  .0050(6)  .0025(6)
  C1  .0258(8)  .0255(8)  .0245(8)  -.0022(7)  .0033(6)  .0006(6)
  C2  .0304(9)  .0272(9)  .0233(8)  .0006(7)  .0059(7)  .0009(7)
  C3  .0320(10)
  .0350(10)
  .0410(10)
  .0057(8)  .0063(8)  -.0028(9)
  C4  .0300(10)
  .0460(10)
  .071(2)  .0057(10)  .0042(10)  .0050(10)
  C5  .0370(10)
  .063(2)  .148(3)  -.0060(10)
  -.005(2)  .013(2)
  C22  .0303(9)  .0298(9)  .0283(9)  .0020(7)  .0057(7)  .0021(7)
  C23  .0370(10)
  .0380(10)
  .0440(10)
  -.0043(10)  .0003(9)  .0078(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
  O1 C1 ? ? 1.238(2) yes
  O22 C22 ? ? 1.233(2) yes
  N1 C1 ? ? 1.319(2) yes
  N1 H1a ? ?  .88(2) no
  N1 H1b ? ?  .95(2) no
  N21 C2 ? ? 1.456(2) yes
  N21 C22 ? ? 1.338(2) yes
  N21 H21 ? ?  .83(2) no
  C1 C2 ? ? 1.528(2) yes
  C2 C3 ? ? 1.534(2) yes
  C2 H2 ? ?  .99(2) no
  C3 C4 ? ? 1.464(3) yes
  C3 H3a ? ? 1.05(2) no
  C3 H3b ? ?  .94(2) no
  C4 C5 ? ? 1.169(3) yes
  C5 H5 ? ?  .92(3) no
  C22 C23 ? ? 1.500(3) yes
  C23 H23a ? ?  .94(2) no
  C23 H23b ? ?  .94(3) no
  C23 H23c ? ?  .82(3) no