#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006643.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_2006643
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1997
_journal_volume 53
_journal_page_first  1675
_journal_page_last  1676
_publ_section_title
;
3-Diazo-1-benzyloxycarbonylpyrrolidin-2-one
;
loop_
_publ_author_name
  'Lydon, Kevin M.'
  'McKee, Vickie'
  'McKervey, M. Anthony'
_chemical_formula_sum  'C12 H11 N3 O3'
_chemical_formula_weight  245.24
_symmetry_cell_setting  Orthorhombic
_symmetry_space_group_name_H-M  'P n a 21'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, z+1/2'
  'x+1/2, -y+1/2, z'
  '-x+1/2, y+1/2, z+1/2'
_cell_length_a  15.3090(7)
_cell_length_b  10.5530(11)
_cell_length_c  6.9730(14)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1126.5(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  153(2)
_exptl_crystal_density_diffrn  1.446
_diffrn_ambient_temperature  153(2)
_refine_ls_R_factor_obs  .0269
_refine_ls_wR_factor_obs  .0686
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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  C1  .09320(13)  -.2273(2)  .7845(4)  .0279(5) Uani d . 1 . C
  H1  .10885(13)  -.1813(2)  .8964(4)  .033 Uiso calc R 1 . H
  C2  .09784(14)  -.3592(2)  .7833(4)  .0335(6) Uani d . 1 . C
  H2  .11568(14)  -.4031(2)  .8956(4)  .040 Uiso calc R 1 . H
  C3  .07666(12)  -.4267(2)  .6196(4)  .0311(5) Uani d . 1 . C
  H3  .08139(12)  -.5164(2)  .6183(4)  .037 Uiso calc R 1 . H
  C4  .04862(13)  -.3628(2)  .4583(4)  .0298(5) Uani d . 1 . C
  H4  .03331(13)  -.4088(2)  .3462(4)  .036 Uiso calc R 1 . H
  C5  .04270(13)  -.2314(2)  .4594(4)  .0288(5) Uani d . 1 . C
  H5  .02285(13)  -.1879(2)  .3484(4)  .035 Uiso calc R 1 . H
  C6  .06573(12)  -.1638(2)  .6222(3)  .0234(4) Uani d . 1 . C
  C7  .05953(13)  -.0205(2)  .6242(4)  .0273(5) Uani d . 1 . C
  H7A  -.00241(13)  .0065(2)  .6243(4)  .033 Uiso calc R 1 . H
  H7B  .08816(13)  .0140(2)  .7403(4)  .033 Uiso calc R 1 . H
  O1  .10330(9)  .02539(12)  .4527(2)  .0264(4) Uani d . 1 . O
  C8  .11227(12)  .1517(2)  .4442(3)  .0224(5) Uani d . 1 . C
  O2  .08921(9)  .22534(12)  .5662(2)  .0281(4) Uani d . 1 . O
  N1  .15164(10)  .18992(14)  .2766(3)  .0235(4) Uani d . 1 . N
  C9  .18224(11)  .1170(2)  .1209(3)  .0245(4) Uani d . 1 . C
  O5  .18213(9)  .00149(12)  .1081(3)  .0361(4) Uani d . 1 . O
  C10  .21236(13)  .2084(2)  -.0168(3)  .0265(5) Uani d . 1 . C
  N2  .24701(11)  .1708(2)  -.1774(3)  .0285(4) Uani d . 1 . N
  N3  .27734(13)  .1363(2)  -.3155(3)  .0425(5) Uani d . 1 . N
  C11  .19493(14)  .3428(2)  .0381(4)  .0305(5) Uani d . 1 . C
  H11A  .14884(14)  .3809(2)  -.0432(4)  .037 Uiso calc R 1 . H
  H11B  .24850(14)  .3951(2)  .0295(4)  .037 Uiso calc R 1 . H
  C12  .16431(14)  .3282(2)  .2468(3)  .0290(5) Uani d . 1 . C
  H12A  .20886(14)  .3616(2)  .3365(3)  .035 Uiso calc R 1 . H
  H12B  .10888(14)  .3744(2)  .2678(3)  .035 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
  C1  .0311(10)  .0283(10)  .0243(11)  -.0017(8)  .0016(11)  -.0030(11)
  C2  .0416(12)  .0285(10)  .0304(14)  .0035(9)  -.0003(12)  .0082(12)
  C3  .0350(10)  .0201(9)  .0383(13)  -.0011(8)  .0071(12)  -.0001(11)
  C4  .0311(10)  .0265(10)  .0317(12)  -.0051(8)  -.0023(11)  -.0065(11)
  C5  .0313(10)  .0279(10)  .0273(12)  .0015(8)  -.0056(11)  .0026(11)
  C6  .0209(8)  .0238(9)  .0254(11)  -.0010(8)  .0018(9)  -.0005(11)
  C7  .0331(9)  .0219(9)  .0269(11)  -.0015(8)  .0069(10)  .0006(11)
  O1  .0355(7)  .0176(6)  .0263(8)  -.0013(5)  .0069(7)  -.0013(7)
  C8  .0203(9)  .0212(9)  .0256(12)  .0001(8)  -.0033(9)  .0003(10)
  O2  .0363(7)  .0219(7)  .0262(9)  .0021(6)  .0035(7)  -.0027(7)
  N1  .0262(8)  .0168(7)  .0276(9)  -.0007(6)  .0019(8)  -.0013(8)
  C9  .0233(8)  .0247(9)  .0255(11)  -.0006(8)  -.0014(9)  -.0016(10)
  O5  .0498(8)  .0213(6)  .0373(9)  -.0026(6)  .0105(9)  -.0072(7)
  C10  .0258(10)  .0275(10)  .0260(13)  .0011(8)  -.0001(10)  -.0017(10)
  N2  .0270(8)  .0327(10)  .0259(11)  -.0023(7)  -.0031(9)  .0001(9)
  N3  .0424(11)  .0562(12)  .0290(12)  .0036(9)  .0039(10)  -.0057(11)
  C11  .0330(10)  .0236(10)  .0350(13)  .0012(8)  .0033(11)  .0057(11)
  C12  .0342(10)  .0186(9)  .0340(14)  -.0011(8)  .0016(10)  .0021(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
  C1 C6 . 1.381(3) ?
  C1 C2 . 1.394(3) ?
  C2 C3 . 1.383(4) ?
  C3 C4 . 1.379(4) ?
  C4 C5 . 1.390(3) ?
  C5 C6 . 1.387(3) ?
  C6 C7 . 1.516(2) ?
  C7 O1 . 1.454(3) ?
  O1 C8 . 1.341(2) ?
  C8 O2 . 1.205(3) ?
  C8 N1 . 1.376(3) ?
  N1 C9 . 1.411(3) y
  N1 C12 . 1.486(2) y
  C9 O5 . 1.222(2) y
  C9 C10 . 1.437(3) y
  C10 N2 . 1.301(3) y
  C10 C11 . 1.494(3) y
  N2 N3 . 1.130(3) y
  C11 C12 . 1.537(3) y
_cod_database_code 2006643