#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200117.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_2200117
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  o205
_journal_page_last  o206
_publ_section_title
;
2-Carbamoyl-6-\'ethyl-3-ph\'enyl-2,3,5,6-t\'etrahydro-1,4,2-dioxazine
;
loop_
_publ_author_name
  'Elmeslouhi, H.'
  'Essassi, E. M.'
  'Pierrot, M.'
_chemical_formula_moiety  'C12 H16 N2 O3'
_chemical_formula_sum  'C12 H16 N2 O3 '
_chemical_formula_weight  236.26
_symmetry_cell_setting  Triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  '+X,+Y,+Z'
  '-X,-Y,-Z'
_cell_length_a  5.4856(4)
_cell_length_b  9.9060(10)
_cell_length_c  12.2270(10)
_cell_angle_alpha  73.429(4)
_cell_angle_beta  77.443(7)
_cell_angle_gamma  78.576(7)
_cell_volume  615.00(10)
_cell_formula_units_Z  2
_cell_measurement_temperature  298
_exptl_crystal_density_diffrn  1.265
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_occupancy
  O1  .53152(7)  .23889(4)  .22372(4)  .0393(2) Uij 1.00
  O4  .94699(7)  .37529(4)  .19767(3)  .0354(2) Uij 1.00
  O8 1.10390(8)  .06410(5)  .10771(4)  .0454(2) Uij 1.00
  N2  .77961(9)  .16291(5)  .22503(4)  .0345(2) Uij 1.00
  N9  .70377(10)  .08574(6)  .07517(5)  .0477(3) Uij 1.00
  C3  .93914(11)  .23168(6)  .26545(5)  .0335(3) Uij 1.00
  C5  .69906(11)  .45726(6)  .19626(5)  .0368(3) Uij 1.00
  C6  .54479(11)  .38205(7)  .15118(5)  .0414(3) Uij 1.00
  C7  .87501(12)  .10272(6)  .13120(5)  .0346(3) Uij 1.00
  C10  .86905(12)  .22307(6)  .39386(5)  .0378(3) Uij 1.00
  C11  .98720(19)  .29907(11)  .43876(7)  .0908(6) Uij 1.00
  C12  .9425(2)  .28934(12)  .55535(8)  .1101(8) Uij 1.00
  C13  .78309(18)  .20232(9)  .62992(6)  .0735(5) Uij 1.00
  C14  .6669(2)  .12700(10)  .58675(7)  .0853(6) Uij 1.00
  C15  .70959(18)  .13705(9)  .46902(6)  .0751(5) Uij 1.00
  C16  .72913(13)  .60545(7)  .12261(6)  .0480(4) Uij 1.00
  C17  .87203(15)  .68325(7)  .17302(7)  .0621(4) Uij 1.00
  H3 1.10482  .17854  .25490  .05230 Uiso 1.00
  H5  .62206  .46075  .27409  .05532 Uiso 1.00
  H11 1.09903  .36161  .38726  .11030 Uiso 1.00
  H12 1.02954  .34290  .58429  .12968 Uiso 1.00
  H13  .75027  .19423  .71174  .09045 Uiso 1.00
  H14  .55059  .06661  .63841  .10213 Uiso 1.00
  H15  .62564  .08226  .43923  .09357 Uiso 1.00
  H6A  .37667  .43398  .15066  .05976 Uiso 1.00
  H6B  .62246  .37832  .07362  .05976 Uiso 1.00
  H9A  .75506  .03264  .01827  .06721 Uiso 1.00
  H9B  .52796  .10504  .10327  .06721 Uiso 1.00
  H16A  .81916  .59960  .04718  .06583 Uiso 1.00
  H16B  .56423  .65995  .11564  .06583 Uiso 1.00
  H17A  .88627  .77682  .12352  .07991 Uiso 1.00
  H17B 1.03606  .63031  .17981  .07991 Uiso 1.00
  H17C  .78111  .69066  .24826  .07991 Uiso 1.00
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  .0242(2)  .0440(3)  .0456(3) -.00725(18) -.00231(18) -.0186(2)
  O4  .0277(2)  .0384(2)  .0352(2) -.00807(17) -.00497(17) -.00854(19)
  O8  .0363(3)  .0525(3)  .0423(3)  .0015(2) -.00585(19) -.0239(2)
  N2  .0254(3)  .0399(3)  .0348(3) -.0038(2) -.0039(2) -.0169(2)
  N9  .0376(3)  .0568(3)  .0473(3) -.0053(2) -.0092(2) -.0312(3)
  C3  .0280(3)  .0374(3)  .0316(3) -.0058(2) -.0062(2) -.0114(3)
  C5  .0297(4)  .0403(4)  .0360(3) -.0032(2) -.0058(2) -.0142(3)
  C6  .0297(4)  .0439(4)  .0457(4) -.0019(3) -.0104(3) -.0150(3)
  C7  .0353(4)  .0334(3)  .0309(3) -.0053(3) -.0042(3) -.0112(3)
  C10  .0379(4)  .0396(3)  .0316(3) -.0040(3) -.0079(3) -.0118(3)
  C11  .1077(8)  .1215(8)  .0418(4) -.0676(6) -.0064(5) -.0277(5)
  C12  .1409(10)  .1414(10)  .0467(5) -.0723(8) -.0126(6) -.0372(6)
  C13  .0922(7)  .0853(6)  .0338(4) -.0091(5) -.0128(4) -.0194(4)
  C14  .1139(8)  .0955(7)  .0370(4) -.0532(6)  .0044(4) -.0105(4)
  C15  .1010(7)  .0836(6)  .0361(4) -.0546(5)  .0005(4) -.0154(4)
  C16  .0525(5)  .0410(4)  .0439(4) -.0060(3) -.0116(3) -.0097(3)
  C17  .0722(6)  .0416(4)  .0660(5) -.0160(4) -.0148(4) -.0135(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  O1 N2 . . 1.4198(6) ?
  O1 C6 . . 1.4486(7) ?
  O4 C3 . . 1.4313(7) ?
  O4 C5 . . 1.4402(7) ?
  O8 C7 . . 1.2334(7) ?
  N2 C3 . . 1.4459(7) ?
  N2 C7 . . 1.3968(7) ?
  N9 C7 . . 1.3373(7) ?
  C3 C10 . . 1.5147(8) ?
  C5 C6 . . 1.5040(8) ?
  C5 C16 . . 1.5068(8) ?
  C10 C11 . . 1.3682(9) ?
  C10 C15 . . 1.3546(9) ?
  C11 C12 . . 1.3713(11) ?
  C12 C13 . . 1.3576(12) ?
  C13 C14 . . 1.3419(11) ?
  C14 C15 . . 1.3849(10) ?
  C16 C17 . . 1.5194(9) ?