#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2200036.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_2200036
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  o66
_journal_page_last  o67
_publ_section_title
;
5-tert-Butylperoxy-5-(oxiran-2-yl)-1-(prop-2-ynyl)pyrrolidin-2-one
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/a'
loop_
_publ_author_name
  'Coles, Simon J.'
  'Hibbs, David E.'
  'Hursthouse, Michael B'
_chemical_formula_sum  'C13 H19 N O4'
_chemical_formula_weight  253.29
_symmetry_cell_setting  Monoclinic
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  10.2870(14)
_cell_length_b  10.729(2)
_cell_length_c  13.1233(13)
_cell_angle_alpha  90
_cell_angle_beta  112.423(13)
_cell_angle_gamma  90
_cell_volume  1338.9(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  150(2)
_exptl_crystal_density_diffrn  1.257
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_group
_atom_site_type_symbol
  N1  .33428(13)  .50201(12)  .30627(12)  .0190(4) Uani d . 1 . N
  O1  .57416(12)  .51488(11)  .38099(10)  .0290(4) Uani d . 1 . O
  O2  .14074(12)  .62273(11)  .19129(10)  .0255(3) Uani d . 1 . O
  O3  .23830(12)  .71414(11)  .17439(10)  .0278(3) Uani d . 1 . O
  O4  .01181(12)  .53935(11)  .36334(11)  .0318(4) Uani d . 1 . O
  C1  .3271(2)  .3980(2)  .2334(2)  .0273(5) Uani d . 1 . C
  H1A  .4181  .3880  .2282  .033 Uiso calc R 1 . H
  H1B  .2593  .4175  .1602  .033 Uiso calc R 1 . H
  C2  .2873(2)  .2796(2)  .2693(2)  .0264(5) Uani d . 1 . C
  C3  .2535(2)  .1852(2)  .2981(2)  .0364(5) Uani d . 1 . C
  H3  .2268  .1107  .3208  .044 Uiso d R 1 . H
  C4  .4584(2)  .5569(2)  .36907(14)  .0212(4) Uani d . 1 . C
  C5  .4280(2)  .6738(2)  .41816(15)  .0235(4) Uani d . 1 . C
  H5A  .4534  .7467  .38615  .028 Uiso calc R 1 . H
  H5B  .4797  .6752  .49731  .028 Uiso calc R 1 . H
  C6  .2695(2)  .6708(2)  .39061(15)  .0229(4) Uani d . 1 . C
  H6A  .2504  .6479  .45502  .028 Uiso calc R 1 . H
  H6B  .2280  .7518  .36488  .028 Uiso calc R 1 . H
  C7  .2102(2)  .5729(2)  .29977(14)  .0208(4) Uani d . 1 . C
  C8  .0963(2)  .48882(15)  .3084(2)  .0223(4) Uani d . 1 . C
  H8  .0459  .43817  .2431  .027 Uiso calc R 1 . H
  C9  .1048(2)  .4362(2)  .4126(2)  .0317(5) Uani d . 1 . C
  H9A  .0629  .3549  .4114  .038 Uiso calc R 1 . H
  H9B  .1888  .4529  .4774  .038 Uiso calc R 1 . H
  C10  .1530(2)  .8031(2)  .09353(15)  .0224(4) Uani d . 1 . C
  C11  .0782(2)  .7378(2)  -.0160(2)  .0354(5) Uani d . 1 . C
  H11A  .0201  .7966  -.0690  .053 Uiso calc R 1 . H
  H11B  .0206  .6719  -.0066  .053 Uiso calc R 1 . H
  H11C  .1464  .7036  -.0416  .053 Uiso calc R 1 . H
  C12  .0529(2)  .8694(2)  .1350(2)  .0313(5) Uani d . 1 . C
  H12A  .0007  .9309  .0821  .047 Uiso calc R 1 . H
  H12B  .1054  .9092  .2040  .047 Uiso calc R 1 . H
  H12C  -.0109  .8099  .1451  .047 Uiso calc R 1 . H
  C13  .2633(2)  .8938(2)  .0877(2)  .0323(5) Uani d . 1 . C
  H13A  .2183  .9591  .0363  .048 Uiso calc R 1 . H
  H13B  .3283  .8506  .0638  .048 Uiso calc R 1 . H
  H13C  .3131  .9292  .1593  .048 Uiso calc R 1 . 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
  N1  .0203(8)  .0166(8)  .0198(8)  -.0004(6)  .0074(6)  -.0026(6)
  O1  .0222(7)  .0344(8)  .0295(8)  .0050(6)  .0087(6)  .0017(6)
  O2  .0234(7)  .0265(7)  .0232(7)  -.0051(6)  .0053(5)  .0096(6)
  O3  .0198(7)  .0318(7)  .0306(8)  .0001(6)  .0084(5)  .0136(6)
  O4  .0306(7)  .0284(7)  .0427(9)  .0031(6)  .0209(6)  .0029(6)
  C1  .0319(11)  .0256(11)  .0258(11)  .0008(9)  .0125(8)  -.0032(9)
  C2  .0268(11)  .0218(10)  .0271(11)  .0012(9)  .0064(8)  -.0068(9)
  C3  .0399(12)  .0247(11)  .0383(13)  -.0042(10)  .0079(10)  -.0044(10)
  C4  .0225(10)  .0229(10)  .0170(10)  .0014(9)  .0064(7)  .0063(8)
  C5  .0252(10)  .0187(10)  .0237(11)  -.0028(8)  .0062(8)  .0007(8)
  C6  .0272(10)  .0191(9)  .0227(11)  .0004(8)  .0097(8)  .0002(8)
  C7  .0217(9)  .0185(9)  .0212(10)  .0021(8)  .0069(8)  .0042(8)
  C8  .0218(9)  .0190(9)  .0259(11)  .0018(8)  .0090(8)  .0003(8)
  C9  .0292(11)  .0308(11)  .0328(12)  -.0021(9)  .0094(9)  .0107(9)
  C10  .0220(10)  .0230(10)  .0215(10)  .0040(8)  .0075(8)  .0088(8)
  C11  .0420(12)  .0391(12)  .0247(12)  -.0020(10)  .0124(9)  .0037(9)
  C12  .0336(11)  .0272(11)  .0363(13)  .0031(9)  .0170(9)  .0065(9)
  C13  .0264(11)  .0365(11)  .0338(12)  .0019(9)  .0114(9)  .0136(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  N1 C4 . 1.361(2) yes
  N1 C1 . 1.453(2) ?
  N1 C7 . 1.460(2) yes
  O1 C4 . 1.227(2) ?
  O2 C7 . 1.431(2) yes
  O2 O3 . 1.479(2) yes
  O3 C10 . 1.448(2) yes
  O4 C8 . 1.431(2) yes
  O4 C9 . 1.445(2) yes
  C1 C2 . 1.467(3) ?
  C2 C3 . 1.179(3) ?
  C4 C5 . 1.496(2) yes
  C5 C6 . 1.529(2) yes
  C6 C7 . 1.530(2) yes
  C7 C8 . 1.517(2) ?
  C8 C9 . 1.451(3) ?
  C10 C12 . 1.513(2) ?
  C10 C13 . 1.519(2) ?
  C10 C11 . 1.518(3) ?
_cod_database_code 2200036