#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011310.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_2011310
loop_
_publ_author_name
'Zhou, Peiwen '
'Fisher, James D.'
'Staples, Richard J.'
'Vij, Ashwani'
'Natale, Nicholas R.'
_publ_section_title
;
Ethyl 5-methyl-4-(2,5,5-trimethyl-1,3-dioxan-2-yl)isoxazole-3-carboxylate
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              1146
_journal_page_last               1147
_journal_volume                  56
_journal_year                    2000
_chemical_formula_sum            'C14 H21 N O5'
_chemical_formula_weight         283.32
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                105.7991(10)
_cell_angle_beta                 94.1123(11)
_cell_angle_gamma                112.6952(13)
_cell_formula_units_Z            2
_cell_length_a                   8.5710(8)
_cell_length_b                   9.5382(9)
_cell_length_c                   10.3449(9)
_cell_measurement_temperature    193(2)
_cell_volume                     735.72(12)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.279
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (12 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2011310
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
O1 .68566(16) .50891(15) .94588(13) .0346(3) Uani d . 1 . . O
O2 .4294(2) -.01121(17) .73592(14) .0453(4) Uani d . 1 . . O
O3 .31381(18) .05417(15) .91888(13) .0371(3) Uani d . 1 . . O
O4 .21280(15) .15184(14) .61285(12) .0292(3) Uani d . 1 . . O
O5 .34379(15) .40112(14) .57755(12) .0286(3) Uani d . 1 . . O
N1 .6131(2) .35593(19) .96175(15) .0340(4) Uani d . 1 . . N
C1 .6080(2) .5001(2) .82283(17) .0289(4) Uani d . 1 . . C
C2 .4866(2) .3484(2) .75691(17) .0255(4) Uani d . 1 . . C
C3 .4981(2) .2639(2) .84897(17) .0281(4) Uani d . 1 . . C
C4 .4097(2) .0868(2) .82610(17) .0296(4) Uani d . 1 . . C
C5 .2298(3) -.1158(2) .9064(2) .0427(5) Uani d . 1 . . C
H5A .3157 -.1617 .9042 .051 Uiso calc R 1 . . H
H5B .1413 -.1766 .8208 .051 Uiso calc R 1 . . H
C6 .1474(3) -.1264(3) 1.0288(2) .0471(5) Uani d . 1 . . C
H6A .0898 -.2392 1.0238 .071 Uiso calc R 1 . . H
H6B .0623 -.0810 1.0297 .071 Uiso calc R 1 . . H
H6C .2362 -.0658 1.1128 .071 Uiso calc R 1 . . H
C7 .6729(3) .6518(2) .7889(2) .0383(5) Uani d . 1 . . C
H7A .6093 .6334 .6989 .057 Uiso calc R 1 . . H
H7B .7960 .6870 .7872 .057 Uiso calc R 1 . . H
H7C .6560 .7350 .8585 .057 Uiso calc R 1 . . H
C8 .3712(2) .2792(2) .61569(17) .0259(4) Uani d . 1 . . C
C9 .1001(2) .2027(2) .68997(19) .0313(4) Uani d . 1 . . C
H9A .1541 .2488 .7886 .038 Uiso calc R 1 . . H
H9B -.0099 .1084 .6777 .038 Uiso calc R 1 . . H
C10 .0629(2) .3280(2) .64413(19) .0308(4) Uani d . 1 . . C
C11 .2389(2) .4620(2) .65640(18) .0290(4) Uani d . 1 . . C
H11A .2233 .5450 .6237 .035 Uiso calc R 1 . . H
H11B .2981 .5131 .7539 .035 Uiso calc R 1 . . H
C12 .4534(3) .2072(2) .50732(19) .0378(5) Uani d . 1 . . C
H12A .3765 .1636 .4175 .057 Uiso calc R 1 . . H
H12B .4732 .1209 .5290 .057 Uiso calc R 1 . . H
H12C .5638 .2907 .5053 .057 Uiso calc R 1 . . H
C13 -.0370(3) .2545(2) .4957(2) .0411(5) Uani d . 1 . . C
H13A -.0598 .3362 .4678 .062 Uiso calc R 1 . . H
H13B -.1467 .1644 .4887 .062 Uiso calc R 1 . . H
H13C .0315 .2159 .4357 .062 Uiso calc R 1 . . H
C14 -.0375(3) .3947(3) .7400(2) .0438(5) Uani d . 1 . . C
H14A .0288 .4411 .8342 .066 Uiso calc R 1 . . H
H14B -.1488 .3077 .7350 .066 Uiso calc R 1 . . H
H14C -.0569 .4780 .7124 .066 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
O1 .0337(7) .0352(7) .0308(7) .0134(6) -.0007(5) .0079(5)
O2 .0656(10) .0397(8) .0409(8) .0308(7) .0196(7) .0134(6)
O3 .0488(8) .0312(7) .0368(7) .0187(6) .0152(6) .0150(6)
O4 .0291(6) .0258(6) .0337(7) .0128(5) .0038(5) .0098(5)
O5 .0337(7) .0325(7) .0279(6) .0180(5) .0087(5) .0157(5)
N1 .0392(9) .0358(9) .0301(8) .0188(7) .0032(7) .0118(7)
C1 .0272(9) .0349(9) .0267(9) .0157(7) .0055(7) .0090(7)
C2 .0259(8) .0314(9) .0260(8) .0170(7) .0092(7) .0113(7)
C3 .0310(9) .0339(9) .0255(8) .0194(8) .0076(7) .0102(7)
C4 .0352(9) .0351(10) .0259(9) .0215(8) .0037(7) .0118(7)
C5 .0543(12) .0320(10) .0445(11) .0169(9) .0101(10) .0183(9)
C6 .0498(13) .0466(12) .0552(13) .0211(10) .0156(10) .0298(10)
C7 .0363(10) .0332(10) .0402(11) .0089(8) .0050(8) .0132(8)
C8 .0296(9) .0269(8) .0262(8) .0151(7) .0064(7) .0114(7)
C9 .0272(9) .0338(10) .0377(10) .0140(7) .0088(7) .0169(8)
C10 .0283(9) .0326(9) .0365(10) .0162(8) .0054(7) .0142(8)
C11 .0312(9) .0289(9) .0321(9) .0164(7) .0060(7) .0126(7)
C12 .0478(11) .0470(12) .0276(9) .0295(10) .0118(8) .0109(8)
C13 .0379(10) .0385(11) .0450(11) .0175(9) -.0062(9) .0127(9)
C14 .0390(11) .0503(12) .0551(13) .0274(10) .0169(10) .0220(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
O1 C1 . 1.359(2) y
O1 N1 . 1.410(2) y
O2 C4 . 1.201(2) y
O3 C4 . 1.331(2) y
O3 C5 . 1.462(2) y
O4 C8 . 1.422(2) y
O4 C9 . 1.438(2) y
O5 C8 . 1.418(2) y
O5 C11 . 1.436(2) y
N1 C3 . 1.309(2) y
C1 C2 . 1.357(2) ?
C1 C7 . 1.486(3) ?
C2 C3 . 1.425(2) y
C2 C8 . 1.520(2) y
C3 C4 . 1.501(2) ?
C5 C6 . 1.502(3) ?
C5 H5A . .9900 ?
C5 H5B . .9900 ?
C6 H6A . .9800 ?
C6 H6B . .9800 ?
C6 H6C . .9800 ?
C7 H7A . .9800 ?
C7 H7B . .9800 ?
C7 H7C . .9800 ?
C8 C12 . 1.514(2) ?
C9 C10 . 1.528(2) ?
C9 H9A . .9900 ?
C9 H9B . .9900 ?
C10 C11 . 1.523(2) ?
C10 C14 . 1.526(3) ?
C10 C13 . 1.531(3) ?
C11 H11A . .9900 ?
C11 H11B . .9900 ?
C12 H12A . .9800 ?
C12 H12B . .9800 ?
C12 H12C . .9800 ?
C13 H13A . .9800 ?
C13 H13B . .9800 ?
C13 H13C . .9800 ?
C14 H14A . .9800 ?
C14 H14B . .9800 ?
C14 H14C . .9800 ?