#------------------------------------------------------------------------------
#$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2011719.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_2011719
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  62
_journal_page_last  63
_publ_section_title
;
Dim\'ethyl 3-benzyl-2-(4-m\'ethyl-2,5-dioxoimidazolidin-1-yl)butanedioate
;
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_[local]_cod_cif_authors_sg_H-M  'P 21'
loop_
_publ_author_name
  'Rolland, Marc'
  'Jenhi, Aicha'
  'Lavergne, Jean-Pierre'
  'Martinez, Jean'
  'Hasnaoui, A\"issa'
_chemical_formula_moiety  'C17 H20 N2 O6'
_chemical_formula_sum  'C17 H20 N2 O6'
_chemical_formula_weight  348.355
_symmetry_cell_setting  Monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  '+X,+Y,+Z'
  '-X,+Y+ 1/2,-Z'
_cell_length_a  11.0323(7)
_cell_length_b  11.7742(4)
_cell_length_c  14.1121(9)
_cell_angle_alpha  90
_cell_angle_beta  99.380(2)
_cell_angle_gamma  90
_cell_volume  1808.6(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  298
_exptl_crystal_density_diffrn  1.279
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
  O1A  .33898(7)  .5013(2)  .25187(5)  .0595(5) Uij 1.00
  O2A  .17861(7)  .55186(9)  .32227(5)  .0557(4) Uij 1.00
  O3A  .40650(10)
  .89480(10)
  .35387(8)  .1398(8) Uij 1.00
  O4A  .41121(7)  .71070(10)
  .37530(5)  .0713(5) Uij 1.00
  O5A  .35876(9)  .88290(10)
  .11625(7)  .1178(7) Uij 1.00
  O6A  .05453(7)  .94169(9)  .29109(5)  .0626(5) Uij 1.00
  N18A  .12957(8) 1.05420(10)
  .18050(6)  .0571(5) Uij 1.00
  N19A  .21122(8)  .88505(9)  .21295(6)  .0505(5) Uij 1.00
  C1A  .36370(10)
  .80580(10)
  .33741(8)  .0619(7) Uij 1.00
  C2A  .24380(9)  .78320(10)
  .26848(7)  .0450(5) Uij 1.00
  C3A  .24478(9)  .67660(10)
  .20630(6)  .0407(5) Uij 1.00
  C4A  .25000(10)
  .57160(10)
  .26819(7)  .0426(6) Uij 1.00
  C5A  .12580(10)
  .66950(10)
  .13152(7)  .0525(6) Uij 1.00
  C6A  .12154(9)  .56720(10)
  .06741(6)  .0449(6) Uij 1.00
  C7A  .06794(9)  .46760(10)
  .08968(7)  .0559(7) Uij 1.00
  C8A  .06800(10)
  .37090(10)
  .03286(7)  .0594(7) Uij 1.00
  C9A  .12110(10)
  .37540(10)
  -.04823(7)  .0586(7) Uij 1.00
  C10A  .17460(10)
  .47540(10)
  -.07171(7)  .0603(7) Uij 1.00
  C11A  .17450(10)
  .56990(10)
  -.01526(7)  .0516(6) Uij 1.00
  C12A  .27460(10)
  .92820(10)
  .14554(8)  .0698(7) Uij 1.00
  C13A  .22060(10)
  1.04390(10)
  .11681(8)  .0663(7) Uij 1.00
  C14A  .12206(9)  .96180(10)
  .23371(7)  .0463(6) Uij 1.00
  C15A  .31470(10)
  1.13550(10)
  .12860(10)
  .1067(9) Uij 1.00
  C16A  .52490(10)
  .7200(2)  .44449(9)  .1010(10)
  Uij 1.00
  C17A  .34400(10)
  .39570(10)
  .30520(10)
  .1030(10)
  Uij 1.00
  O1B  .65409(7)  .65575(6)  .24134(5)  .0643(5) Uij 1.00
  O2B  .80389(7)  .60680(10)
  .16013(5)  .0705(5) Uij 1.00
  O3B  .59637(8)  .26510(10)
  .10461(6)  .0871(6) Uij 1.00
  O4B  .57374(7)  .45290(10)
  .11556(5)  .0659(5) Uij 1.00
  O5B  .60220(7)  .25260(10)
  .33151(6)  .0887(5) Uij 1.00
  O6B  .95963(7)  .23090(9)  .21082(5)  .0573(4) Uij 1.00
  N18B  .86741(8)  .10710(10)
  .30372(6)  .0567(5) Uij 1.00
  N19B  .77533(7)  .26960(9)  .26239(5)  .0460(5) Uij 1.00
  C1B  .63030(10)
  .35690(10)
  .13773(8)  .0563(7) Uij 1.00
  C2B  .74760(10)
  .37500(10)
  .20979(6)  .0451(6) Uij 1.00
  C3B  .74609(9)  .47730(10)
  .27654(6)  .0436(6) Uij 1.00
  C4B  .73890(10)
  .58430(10)
  .21816(7)  .0499(6) Uij 1.00
  C5B  .86520(10)
  .48220(10)
  .35164(7)  .0584(7) Uij 1.00
  C6B  .87100(10)
  .58300(10)
  .41788(7)  .0526(6) Uij 1.00
  C7B  .92370(10)
  .68450(10)
  .39594(8)  .0639(7) Uij 1.00
  C8B  .92760(10)
  .77590(10)
  .45667(9)  .0724(8) Uij 1.00
  C9B  .87850(10)
  .77060(10)
  .53949(8)  .0682(8) Uij 1.00
  C10B  .82630(10)
  .67150(10)
  .56267(8)  .0693(8) Uij 1.00
  C11B  .82260(10)
  .57690(10)
  .50213(8)  .0645(7) Uij 1.00
  C12B  .69780(10)
  .21490(10)
  .31381(7)  .0586(6) Uij 1.00
  C13B  .75430(10)
  .10190(10)
  .34394(7)  .0568(6) Uij 1.00
  C14B  .87820(10)
  .20120(10)
  .25436(7)  .0463(6) Uij 1.00
  C15B  .77410(10)
  .08570(10)
  .45088(8)  .0911(9) Uij 1.00
  C16B  .46180(10)
  .44990(10)
  .04577(8)  .0742(8) Uij 1.00
  C17B  .6411(2)  .7628(2)  .19120(10)
  .1210(10)
  Uij 1.00
  H2A  .182342  .767632  .307673  .065032 Uiso 1.00
  H3A  .314503  .678436  .173547  .059079 Uiso 1.00
  H5A1  .121008  .737295  .093232  .071957 Uiso 1.00
  H5A2  .057752  .667181  .166032  .071957 Uiso 1.00
  H7A  .029232  .465611  .145854  .076515 Uiso 1.00
  H8A  .031778  .301480  .050404  .078979 Uiso 1.00
  H9A  .121171  .309928  -.088807  .076866 Uiso 1.00
  H10A  .212069  .478091  -.128458  .078865 Uiso 1.00
  H11A  .211249  .639149  -.032691  .071694 Uiso 1.00
  H13A  .180187 1.046887  .051233  .086387 Uiso 1.00
  H15A1  .276218 1.206913  .109539  .126568 Uiso 1.00
  H15A2  .375349 1.118896  .088973  .126568 Uiso 1.00
  H15A3  .353410 1.139753  .194582  .126568 Uiso 1.00
  H16A1  .550634  .645629  .467310  .115766 Uiso 1.00
  H16A2  .511155  .766456  .497647  .115766 Uiso 1.00
  H16A3  .587559  .753776  .413808  .115766 Uiso 1.00
  H17A1  .410637  .350123  .290413  .124271 Uiso 1.00
  H17A2  .268006  .355635  .286982  .124271 Uiso 1.00
  H17A3  .356206  .411022  .372902  .124271 Uiso 1.00
  H18A  .077676 1.118517  .186065  .076786 Uiso 1.00
  H2B  .811587  .391652  .173224  .064361 Uiso 1.00
  H3B  .676350  .471870  .309050  .063546 Uiso 1.00
  H5BA  .933227  .484554  .317066  .076473 Uiso 1.00
  H5BB  .868940  .413468  .388653  .076473 Uiso 1.00
  H7B  .957771  .690343  .337737  .082441 Uiso 1.00
  H8B  .965638  .844730  .439785  .091550 Uiso 1.00
  H9B  .880781  .835390  .581013  .086752 Uiso 1.00
  H10B  .791702  .666893  .620740  .088845 Uiso 1.00
  H11B  .786154  .507278  .518931  .082101 Uiso 1.00
  H13B  .705169  .039184  .316375  .075802 Uiso 1.00
  H15B1  .810133  .012547  .466741  .110110 Uiso 1.00
  H15B2  .696692  .090614  .473331  .110110 Uiso 1.00
  H15B3  .828166  .143872  .480960  .110110 Uiso 1.00
  H16B1  .428736  .525200  .035644  .097248 Uiso 1.00
  H16B2  .402848  .401852  .069104  .097248 Uiso 1.00
  H16B3  .479729  .420249  -.013777  .097248 Uiso 1.00
  H17B1  .578636  .807324  .213727  .155445 Uiso 1.00
  H17B2  .617967  .748973  .123604  .155445 Uiso 1.00
  H17B3  .717622  .803258  .202493  .155445 Uiso 1.00
  H18B  .930610  .050358  .309168  .070012 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
  O1A  .0625(5)  .0456(5)  .0705(5) -.0262(4)  .0231(4) -.0118(4)
  O2A  .0549(5)  .0561(5)  .0567(4) -.0112(4)  .0211(4) -.0055(4)
  O3A  .1211(9)  .0672(7)  .2110(10)
  .0242(6) -.0665(8)  .0154(7)
  O4A  .0590(5)  .0744(7)  .0739(5) -.0091(5) -.0182(4)  .0033(5)
  O5A  .1083(7)  .0745(6)  .1799(9) -.0392(6)  .1028(7) -.0396(6)
  O6A  .0635(5)  .0544(5)  .0724(5) -.0180(4)  .0351(4) -.0059(4)
  N18A  .0566(6)  .0385(6)  .0760(6) -.0116(5)  .0252(5) -.0061(5)
  N19A  .0514(5)  .0353(5)  .0652(5) -.0123(4)  .0236(4) -.0025(4)
  C1A  .0579(7)  .0550(8)  .0705(8) -.0031(7)  .0103(6)  .0164(6)
  C2A  .0368(6)  .0477(7)  .0500(6) -.0095(5)  .0113(5)  .0025(5)
  C3A  .0408(6)  .0365(6)  .0438(5) -.0065(5)  .0085(4)  .0027(4)
  C4A  .0409(5)  .0406(7)  .0445(5) -.0103(5)  .0020(5)  .0050(5)
  C5A  .0445(6)  .0580(8)  .0520(6) -.0146(6) -.0024(5) -.0008(5)
  C6A  .0397(6)  .0479(7)  .0440(6) -.0096(5) -.0042(5) -.0008(5)
  C7A  .0475(7)  .0673(9)  .0511(6)  .0085(6)  .0098(5)  .0049(6)
  C8A  .0622(8)  .0515(8)  .0625(7)  .0076(6)  .0070(6)  .0110(6)
  C9A  .0558(7)  .0605(8)  .0565(7)  .0021(6)  .0005(5)  .0121(6)
  C10A  .0584(7)  .0752(9)  .0465(6) -.0016(7)  .0087(5)  .0022(6)
  C11A  .0506(7)  .0559(8)  .0470(6)  .0030(6)  .0046(5) -.0064(5)
  C12A  .0633(7)  .0505(7)  .0985(9) -.0123(6)  .0426(7) -.0114(6)
  C13A  .0608(7)  .0510(8)  .0885(8) -.0117(6)  .0293(6) -.0091(6)
  C14A  .0451(5)  .0406(7)  .0526(6) -.0083(5)  .0134(5)  .0057(5)
  C15A  .0718(8)  .0555(8)  .1940(10)
  .0012(6)  .0518(9) -.0262(8)
  C16A  .0592(8)  .164(2)  .0754(8) -.0092(9) -.0198(7)  .0146(9)
  C17A  .1140(10)
  .0650(10)
  .1300(10)
  -.0571(9)  .0412(9) -.0273(9)
  O1B  .0586(5)  .0515(5)  .0840(5) -.0237(4)  .0306(4) -.0193(4)
  O2B  .0606(5)  .0642(6)  .0883(5) -.0153(4)  .0355(4) -.0204(4)
  O3B  .0908(6)  .0631(6)  .1006(6)  .0042(5) -.0103(5)  .0077(5)
  O4B  .0518(5)  .0749(6)  .0660(5) -.0258(5) -.0109(4)  .0106(4)
  O5B  .0577(5)  .0849(6)  .1272(7) -.0329(4)  .0492(5) -.0459(5)
  O6B  .0544(4)  .0469(4)  .0717(4) -.0142(4)  .0318(4) -.0084(3)
  N18B  .0541(6)  .0483(6)  .0673(6) -.0203(5)  .0254(4) -.0124(5)
  N19B  .0421(9)  .0368(5)  .0600(5) -.0089(4)  .0179(4) -.0097(4)
  C1B  .0463(9)  .0619(8)  .0595(7) -.0017(6)  .0126(5) -.0045(6)
  C2B  .0452(6)  .0379(6)  .0511(6) -.0086(5)  .0109(5) -.0093(5)
  C3B  .0347(6)  .0487(7)  .0462(6) -.0116(5)  .0074(4) -.0065(5)
  C4B  .0404(9)  .0443(7)  .0639(7) -.0092(5)  .0138(5) -.0073(5)
  C5B  .0555(7)  .0509(8)  .0650(7) -.0129(6) -.0018(5)  .0005(6)
  C6B  .0428(6)  .0573(8)  .0549(7) -.0093(6) -.0010(5)  .0005(6)
  C7B  .0583(8)  .0663(9)  .0668(7)  .0038(7)  .0166(6)  .0037(7)
  C8B  .0650(9)  .0665(9)  .0843(9)  .0137(7)  .0141(7)  .0048(7)
  C9B  .0640(8)  .0672(9)  .0698(8) -.0061(7) -.0007(6)  .0114(7)
  C10B  .0745(9)  .0780(10)
  .0531(7) -.0022(8)  .0045(6) -.0034(7)
  C11B  .0698(8)  .0621(8)  .0565(7)  .0007(7) -.0082(6) -.0087(6)
  C12B  .0526(9)  .0530(7)  .0699(7) -.0137(5)  .0198(5) -.0136(5)
  C13B  .0600(7)  .0486(7)  .0635(7) -.0101(5)  .0254(5) -.0132(5)
  C14B  .0463(9)  .0379(7)  .0530(6) -.0095(5)  .0070(5)  .0033(5)
  C15B  .1080(10)
  .0900(10)
  .0761(8) -.0465(8)  .0380(7) -.0302(7)
  C16B  .0539(7)  .0990(10)
  .0647(7) -.0171(7) -.0087(6) -.0044(7)
  C17B  .1250(10)
  .0720(10)
  .1730(10)
  -.0510(10)
  .0820(10)
  -.0650(10)
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
  O1A C4A . . 1.3320(10)
  ?
  O1A C17A . . 1.4470(10)
  ?
  O2A C4A . . 1.2060(10)
  ?
  O3A C1A . . 1.157(2) ?
  O4A C1A . . 1.3120(10)
  ?
  O4A C16A . . 1.4620(10)
  ?
  O5A C12A . . 1.2000(10)
  ?
  O6A C14A . . 1.2090(10)
  ?
  N18A C13A . . 1.4570(10)
  ?
  N18A C14A . . 1.3330(10)
  ?
  N19A C2A . . 1.4450(10)
  yes
  N19A C12A . . 1.3670(10)
  ?
  N19A C14A . . 1.4020(10)
  ?
  C1A C2A . . 1.533(2) yes
  C2A C3A . . 1.5320(10)
  yes
  C3A C4A . . 1.5090(10)
  yes
  C3A C5A . . 1.5470(10)
  yes
  C5A C6A . . 1.5020(10)
  yes
  C6A C7A . . 1.3730(10)
  ?
  C6A C11A . . 1.3880(10)
  ?
  C7A C8A . . 1.392(2) ?
  C8A C9A . . 1.3690(10)
  ?
  C9A C10A . . 1.381(2) ?
  C10A C11A . . 1.369(2) ?
  C12A C13A . . 1.515(2) ?
  C13A C15A . . 1.485(2) ?
  O1B C4B . . 1.3380(10)
  ?
  O1B C17B . . 1.441(2) ?
  O2B C4B . . 1.2030(10)
  ?
  O3B C1B . . 1.2120(10)
  ?
  O4B C1B . . 1.3050(10)
  ?
  O4B C16B . . 1.4480(10)
  ?
  O5B C12B . . 1.2080(10)
  ?
  O6B C14B . . 1.2190(10)
  ?
  N18B C13B . . 1.4540(10)
  ?
  N18B C14B . . 1.3260(10)
  ?
  N19B C2B . . 1.4530(10)
  yes
  N19B C12B . . 1.3700(10)
  ?
  N19B C14B . . 1.4110(10)
  ?
  C1B C2B . . 1.5240(10)
  yes
  C2B C3B . . 1.5310(10)
  yes
  C3B C4B . . 1.5010(10)
  yes
  C3B C5B . . 1.5480(10)
  yes
  C5B C6B . . 1.5070(10)
  yes
  C6B C7B . . 1.385(2) yes
  C6B C11B . . 1.382(2) ?
  C7B C8B . . 1.373(2) ?
  C8B C9B . . 1.366(2) ?
  C9B C10B . . 1.364(2) ?
  C10B C11B . . 1.401(2) ?
  C12B C13B . . 1.500(2) ?
  C13B C15B . . 1.5010(10)
  ?