#------------------------------------------------------------------------------
#$Date: 2011-03-31 12:48:06 +0100 (Thu, 31 Mar 2011) $
#$Revision: 17004 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200060.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_2200060
loop_
_publ_author_name
'Duskova, Jarmila'
'Jiri Labsky'
'Jindrich Hasek'
'Ivana Cisarova'
_publ_section_title
;
3-Ethoxycarbonyl-2,2,5,5-tetramethyl-1H-2,5-dihydropyrrol-1-yloxyl
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              o85
_journal_page_last               o86
_journal_volume                  57
_journal_year                    2001
_chemical_formula_sum            'C11 H18 N O3'
_chemical_formula_weight         212.26
_chemical_melting_point          379.1(10)
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.4710(4)
_cell_length_b                   9.3700(3)
_cell_length_c                   12.3500(4)
_cell_measurement_temperature    150
_cell_volume                     1211.70(7)
_diffrn_ambient_temperature      110
_exptl_crystal_density_diffrn    1.164
_[local]_cod_chemical_formula_sum_orig 'C11 H18 N1 O3'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '105-107 C' was changed to
'379.1(10)' - it was converted from degrees Celsius(C) to Kelvins(K),
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2200060
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'
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
N1 -.18529(12) .2500 .62264(11) .0421(4) Uani d S 1 . . N
C2 -.14572(14) .2500 .50795(12) .0331(4) Uani d S 1 . . C
C3 -.00289(14) .2500 .52252(11) .0308(4) Uani d S 1 . . C
C4 .03176(14) .2500 .62623(11) .0326(4) Uani d S 1 . . C
C5 -.07972(13) .2500 .70199(13) .0340(4) Uani d S 1 . . C
O6 -.30192(11) .2500 .65080(11) .0662(5) Uani d S 1 . . O
C7 -.19680(13) .11609(12) .45207(11) .0462(4) Uani d . 1 . . C
C8 .08547(15) .2500 .42918(12) .0346(4) Uani d S 1 . . C
O9 .05073(12) .2500 .33631(10) .0522(4) Uani d S 1 . . O
O10 .20763(11) .2500 .45910(8) .0403(4) Uani d S 1 . . O
C11 .30171(17) .2500 .37204(15) .0532(5) Uani d S 1 . . C
C12 .4288(2) .2500 .4199(2) .0906(10) Uani d S 1 . . C
C13 -.08471(13) .38400(10) .77207(10) .0426(4) Uani d . 1 . . C
H1 .1239(17) .2500 .6551(15) .044(5) Uiso d S 1 . . H
H2 -.0108(13) .3868(13) .8198(12) .051(3) Uiso d . 1 . . H
H3 -.0784(12) .4699(17) .7274(11) .054(4) Uiso d . 1 . . H
H4 -.2888(15) .1179(15) .4577(10) .050(4) Uiso d . 1 . . H
H5 -.1663(14) .3828(15) .8143(14) .059(4) Uiso d . 1 . . H
H6 -.1693(13) .1170(16) .3737(13) .060(4) Uiso d . 1 . . H
H7 -.1639(12) .0314(17) .4861(12) .052(3) Uiso d . 1 . . H
H8 .492(2) .2500 .358(2) .083(8) Uiso d S 1 . . H
H9 .2852(16) .162(2) .3302(15) .081(5) Uiso d . 1 . . H
H10 .446(2) .179(3) .475(2) .138(10) Uiso d . 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 .0289(7) .0623(9) .0350(8) .000 .0006(5) .000
C2 .0346(8) .0341(7) .0306(8) .000 -.0039(6) .000
C3 .0378(8) .0259(7) .0287(9) .000 .0010(5) .000
C4 .0319(8) .0368(7) .0291(8) .000 .0016(6) .000
C5 .0313(7) .0412(8) .0295(8) .000 .0004(6) .000
O6 .0269(7) .1213(13) .0503(9) .000 .0041(5) .000
C7 .0480(8) .0370(7) .0536(8) -.0059(5) -.0075(6) -.0039(5)
C8 .0441(9) .0310(7) .0287(8) .000 .0033(6) .000
O9 .0583(8) .0714(8) .0268(7) .000 .0008(5) .000
O10 .0392(7) .0527(7) .0288(6) .000 .0099(4) .000
C11 .0478(11) .0773(14) .0343(10) .000 .0155(7) .000
C12 .0468(12) .183(3) .0422(13) .000 .0162(10) .000
C13 .0462(7) .0436(7) .0380(7) .0028(5) .0054(5) -.0039(5)
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 O6 . 1.270(2) yes
N1 C5 . 1.477(2) yes
N1 C2 . 1.476(2) yes
C2 C3 . 1.506(2) yes
C2 C7 . 1.5290(10) yes
C2 C7 8_565 1.5290(10) no
C3 C4 . 1.331(2) yes
C3 C8 . 1.478(2) yes
C4 C5 . 1.496(2) yes
C4 H1 . 1.029(18) no
C5 C13 8_565 1.5260(10) no
C5 C13 . 1.5260(10) yes
C7 H4 . .97(2) no
C7 H6 . 1.01(2) no
C7 H7 . .96(2) no
C8 O9 . 1.203(2) yes
C8 O10 . 1.331(2) yes
O10 C11 . 1.458(2) yes
C11 C12 . 1.456(3) yes
C11 H9 . .99(2) no
C12 H8 . 1.01(3) no
C12 H10 . .97(3) no
C13 H2 . .97(2) no
C13 H3 . .980(10) no
C13 H5 . 1.00(2) no