data_2006634
  'The text file was created using Microsoft Word for Window'
_journal_name_full  'Acta Crystallographica'
_journal_year  1997
_journal_volume  C53
_journal_page_first  1717
_journal_page_last  1719
_publ_section_title
;
3-(4-Nitroanilino)-2-cyclopenten-1-one
;
loop_
_publ_author_name
  'Huang, Kin-Shan'
  'Stowell, Joseph G.'
  'Byrn, Stephen R.'
_chemical_formula_moiety  'C11 H10 N2 O3'
_chemical_formula_sum  'C11 H10 N2 O3'
_chemical_formula_weight  218.21
_chemical_melting_point  513
_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  8.2725(7)
_cell_length_b  13.2730(10)
_cell_length_c  9.5548(7)
_cell_angle_alpha  90
_cell_angle_beta  97.510(6)
_cell_angle_gamma  90
_cell_volume  1040.1(3)
_cell_formula_units_z  4
_cell_measurement_temperature  295
_exptl_crystal_density_diffrn  1.393
_refine_ls_R_factor_obs  .045
_refine_ls_wR_factor_obs  .117
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
  O1 1.1632(2) 1.0213(2)  .9481(2) 6.66(6) Uani ?
  O2 1.1043(3) 1.1778(2)  .9300(2) 8.88(8) Uani ?
  O3  .4924(3)  .69400(10)
  .2404(2) 7.56(6) Uani ?
  N1  .6582(2) 1.02350(10)
  .3940(2) 3.45(4) Uani ?
  N2 1.0910(3) 1.0919(2)  .8878(2) 5.41(6) Uani ?
  C1  .7663(2) 1.03380(10)
  .5172(2) 3.19(4) Uani ?
  C2  .8086(3) 1.1321(2)  .5587(2) 4.69(5) Uani ?
  C3  .9147(3) 1.1511(2)  .6785(3) 5.15(7) Uani ?
  C4  .9795(2) 1.0720(2)  .7583(2) 4.10(5) Uani ?
  C5  .9418(3)  .9748(2)  .7204(2) 4.38(5) Uani ?
  C6  .8344(3)  .9552(2)  .6001(2) 4.18(5) Uani ?
  C7  .5962(2)  .94070(10)
  .3227(2) 3.04(4) Uani ?
  C8  .6108(3)  .84140(10)
  .3513(2) 4.09(5) Uani ?
  C9  .5156(3)  .7852(2)  .2421(2) 4.38(5) Uani ?
  C10  .4432(3)  .85620(10)
  .1281(2) 3.98(5) Uani ?
  C11  .4896(3)  .96040(10)
  .1856(2) 3.49(4) Uani ?
  H1  .624(3) 1.080(2)  .355(2) 4.3(5) Uiso ?
  H2  .7641(3) 1.1857(2)  .5041(2) 6.1 Uiso ?
  H3  .9421(3) 1.2170(2)  .7050(3) 6.7 Uiso ?
  H5  .9882(3)  .9218(2)  .7754(2) 5.7 Uiso ?
  H6  .8078(3)  .8890(2)  .5748(2) 5.4 Uiso ?
  H8  .6731(3)  .81370(10)
  .4299(2) 5.3 Uiso ?
  H10A  .3256(3)  .84870(10)
  .1107(2) 5.2 Uiso ?
  H10B  .4881(3)  .84400(10)
  .0409(2) 5.2 Uiso ?
  H11A  .5487(3)  .99740(10)
  .1210(2) 4.6 Uiso ?
  H11B  .3935(3)  .99850(10)
  .2011(2) 4.6 Uiso ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
  O1 N2 1.215(3) yes
  O2 N2 1.222(3) yes
  O3 C9 1.225(2) yes
  N1 C7 1.358(2) yes
  N1 C1 1.389(2) yes
  N2 C4 1.468(3) yes
  C1 C6 1.384(3) yes
  C1 C2 1.394(3) yes
  C2 C3 1.372(3) yes
  C3 C4 1.366(3) yes
  C4 C5 1.365(3) yes
  C5 C6 1.382(3) yes
  C7 C8 1.347(3) yes
  C7 C11 1.503(2) yes
  C8 C9 1.432(3) yes
  C9 C10 1.504(3) yes
  C10 C11 1.518(3) yes
  N1 H1  .87(2) yes