Acetic acid 4,5-diacetoxy-6-acetoxymethyl-2-benzylsulfanyl-tetrahydro-pyran-3-yl ester

Sample Originator: Anna K. Croft^a.

Data Collection: Graham J. Tizzard^b and Michael B. Hursthouse^b

Structure Determination: Graham J. Tizzard^b and Michael B. Hursthouse^b.

University of Wales, Bangor^a
University of Southampton^b

C₂₁H₂₆O₉S

InChI=1/C21H26O9S/c1-12(22)26-10-17-18(27-13(2)23)19(28-14(3)24)20(29-15(4)25)21(30-17)31-11-16-8-6-5-7-9-16/h5-9,17-21H,10-11H2,1-4H3/t17-,18-,19+,20-,21+/m1/s1

Identification Number:	10.5258/ecrystals/858
Controlled Keywords:	organic structures, sugars
Date Created:	18 September 2009
Deposited On:	16 Feb 2010 11:32
Deposited By:	Dr G J Tizzard

Data collection parameters

Chemical formula	C21 H26 O9 S
Crystal morphology	Rod
Crystal system	monoclinic
Space group symbol	C 2
Cell length a	18.9488(6)
Cell length b	5.60240(10)
Cell length c	20.7934(6)
Cell angle alpha	90.00
Cell angle beta	90.355(2)
Cell angle gamma	90.00
Data collection temperature	120(2)

Refinement results

Solution figure of merit
R Factor (Obs)	0.0617
R Factor (All)	0.0869
Weighted R Factor (Obs)	0.1100
Weighted R Factor (All)	0.1233

Citation: Croft, Anna K. and Tizzard, Graham J. and Hursthouse, Michael B. (2009) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/858)
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Available Files

Final Result

2009src0671.cif	17k
2009src0671.cml	7k
2009src0671.fcf	235k

Processing

2009src0671.hkl	352k
2009src0671.htm	10k
2009src0671_0kl.jpg	46k
2009src0671_h0l.jpg	32k
2009src0671_hk0.jpg	64k

Other Files

2009src0671.doc	188k
2009src0671.inchi	2k
2009src0671.ins	7k
2009src0671.mol	4k
2009src0671_1kl.jpg	46k
2009src0671_ellipsoid.gif	18k
2009src0671_h1l.jpg	42k
2009src0671_hk1.jpg	60k
shelxl.lst	47k
shelxs97.lst	43k

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