#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/02/2000270.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2000270
loop_
_publ_author_name
'G\/l\'owka, M. L.'
_publ_section_title
;
 Structure of the 4-oxo-2-butenoic acid alkyl ester moiety. III.
 Structures of diethyl
 <i>N</i>,<i>N</i>'-(ethylenediamino)bis(4-oxo-2-butenoate) and propyl
 4-oxo-4-ureido-2-butenoate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1680
_journal_page_last               1683
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C8 H12 N2 O4'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   39.365(2)
_cell_length_b                   10.1470(10)
_cell_length_c                   9.9370(10)
_cell_volume                     3968.9
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54178
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_F_000             1696
_[local]_cod_data_source_file    mu0218.cif
_[local]_cod_data_source_block   mu0218b
_[local]_cod_cif_authors_sg_H-M  Pccn
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N(101) .41840(10) .7245(2) .1432(2)
C(102) .40290(10) .6304(2) .2193(3)
O(102) .40800(10) .5122(2) .2062(2)
C(103) .37860(10) .6828(3) .3199(3)
C(104) .35990(10) .6058(3) .3953(3)
C(105) .33530(10) .6624(3) .4921(3)
O(105) .33050(10) .7770(2) .5100(3)
O(106) .31880(10) .5681(2) .5589(2)
C(107) .29490(10) .6142(5) .6601(5)
C(108) .27650(10) .4988(5) .7137(4)
C(109) .2513(2) .5402(9) .8235(6)
C(110) .44060(10) .7081(2) .0324(3)
O(110) .45070(10) .8082(2) -.0264(2)
N(110) .44870(10) .5867(2) -.0005(3)
N(201) .52790(10) .6021(2) -.3900(2)
C(202) .54810(10) .6855(2) -.4624(3)
O(202) .54780(10) .8056(2) -.4493(2)
C(203) .57030(10) .6167(3) -.5597(3)
C(204) .58830(10) .6770(3) -.6506(3)
C(205) .60880(10) .5992(3) -.7459(3)
O(205) .61010(10) .4799(2) -.7459(2)
O(206) .62600(10) .6739(2) -.8321(2)
C(207) .64440(10) .6049(4) -.9369(4)
C(208) .66870(10) .6984(4) -1.0007(4)
C(209) .6863(2) .6318(6) -1.1182(6)
C(210) .50430(10) .6307(2) -.2888(3)
O(210) .48850(10) .5385(2) -.2400(2)
N(210) .50070(10) .7550(2) -.2529(3)
H(101) .4134(7) .805(3) .170(3)
H(103) .3764(7) .778(3) .326(3)
H(104) .3614(8) .517(3) .387(3)
H(111) .4412(8) .525(3) .047(3)
H(112) .4602(9) .580(3) -.077(4)
H(171) .3075(10) .661(4) .734(4)
H(172) .2781(11) .676(4) .616(4)
H(181) .2649(10) .438(4) .634(4)
H(182) .2946(11) .428(4) .743(4)
H(191) .2430(16) .453(5) .855(6)
H(192) .2374(19) .614(7) .786(7)
H(193) .2665(14) .585(5) .889(5)
H(201) .5314(8) .521(3) -.411(3)
H(203) .5685(8) .520(3) -.558(3)
H(204) .5896(8) .770(3) -.663(3)
H(211) .5120(8) .818(3) -.290(3)
H(212) .4888(9) .769(3) -.187(4)
H(271) .6551(9) .528(3) -.904(3)
H(272) .6269(9) .568(3) -1.003(4)
H(281) .6590(10) .782(4) -1.022(4)
H(282) .6897(9) .737(4) -.939(4)
H(291) .7051(13) .690(5) -1.152(5)
H(292) .670(2) .608(8) -1.201(9)
H(293) .6988(15) .545(6) -1.082(7)
_cod_database_code 2000270