6a-Methyl-2,3,3-trioxo-octahydro-1-oxa-3lamda6-thia-cyclopenta[cd]pentalene-6b-carboxylic acid ethyl ester

Sample Originator: Matthew Lucas^a.

Data Collection: Thomas Gelbrich^a

Structure Determination: Thomas Gelbrich^a.

University of Southampton^a

C₁₂H₁₆O₆S

InChI=1/C12H16O6S/c1-3-17-10(14)12-7-4-5-11(12,2)18-9(13)8(12)19(15,16)6-7/h7-8H,3-6H2,1-2H3

Identification Number:	10.5258/ecrystals/533
Date Created:	21 August 2000
Deposited On:	21 Jul 2008 09:51
Deposited By:	Dr Thomas Gelbrich

Data collection parameters

Chemical formula	C12 H16 O6 S
Crystal morphology
Crystal system	monoclinic
Space group symbol	P21/c
Cell length a	10.9623(4)
Cell length b	10.1397(4)
Cell length c	11.9175(5)
Cell angle alpha	90.00
Cell angle beta	92.078(2)
Cell angle gamma	90.00
Data collection temperature	150(2)

Refinement results

Solution figure of merit
R Factor (Obs)	0.0384
R Factor (All)	0.0522
Weighted R Factor (Obs)	0.0786
Weighted R Factor (All)	0.0830

Citation: Gelbrich, Thomas and Lucas, Matthew and Hursthouse, Michael B. and Harrowven, David C (2000) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/533)
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Available Files

Final Result

00sot092.cif	13k
00sot092.cml	6k
s92.fcf	127k

Validation

00sot092_checkcif.htm

Processing

00sot092.htm	5k
s92.hkl	258k

Other Files

00sot092.mol	3k
00sot092_ellipsoid.gif	20k
pics.doc	57k
s92.ins	6k

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6a-Methyl-2,3,3-trioxo-octahydro-1-oxa-3lamda*6*-thia-cyclopenta[cd]pentalene-6b-carboxylic acid ethyl ester