Crystal structure of iminodiacetic acid monomethyl ester monohydrate, C5H9NO4 · H2O

536

CsH9N04 · Hi O 2

Table 2. Alomic coordinale' und displaccmenl parameters 1it1 A ). A turn

4P

11( 1) H!2J Hr 3AI H(3B) Ht IAl

4e

11(1 BJ

.jp

IU5A) H(5Bl H(5C) 0(5) 0(6) 0(7)

-le 4e -le 4e

4e 4e 4e

4e 4e

Vis~•

y

Si1c Occ. 0.2298 0068 - 0.2163 --0.0718 0.0202 - 0.2386 0.4343 0. 1993 0. 1.143 0. 130(4) 0.550(5) 0.52(1 ) 0.555(2) 0.35( I) 0.428(~)

0.2714 ---0.261 7 ---0.2497 ---0. 175 - 0.3839 - 0 .3672 --05215 --0.5872 -0.5210 0.009(2) 008 18(4) 0.0718(5)

0.0l .l9 --0. 1494 0.0166 0.0127 0.0122 --0. 151-1 --0. 1719 --0.2020 0.3230 --0.005(3) --0.0402(6) 0.0459(9)

Tublc 3. Alo mic coordinalcs and displacement parameters (in Atom

Site

0(4)

4e

om

4e

0(2) 0 ( 1) :'I

4e

CC4) C(3) C(ll C o f 2.3.7.8.1 2. 13. 17, 18-ocl.aphenylpmphyrin a' c 1ioxidmion calaly>t. J . Por· phyrins Phtalocyanines 5 (20011428-430. 12. Bemolein, J.: Confom1alional Polymorphism. 111. Tiiccrystal and mo lecular structure.< of Fom1 11 and Form HI of tmmodiacetic acid. Acl:i Crysiallogr. 835 ( 1979) 36().366. 13 . BcrnSlCin. J. ; Davis. R. l:i.: Sbimoni. L.; Chung. 1\.- L.: Paltems in Hydrogen Bonding: Punct iona lity a11d Grapli Scl Analysis in C t) 'Stals. Angcw. Chem. Tnt. Ed. Eng l. 34(1995) 1555- 1573. 14. Sl1eldrick. G . M .: S H ELXS-97. Program for the 'olution of crysial struC· lUICS. University ofGouingen, GiiHingen. Gcm1:u1y 1997. 15. Spek. A. I..: Pl.A TON. Molecular Geometry Program. University of Utrech~ Utrecht. The :'l~lherlando 1995. 16. Johnson. C. K.: ORTEPll. Rcpon ORJ\L-5138. O"k Ridge Kational Lah11ratory, T cnncsscc. USA 1976.