Sample Originator: Adrian Dobbsa.
Data Collection: Simon J. Colesb and Michael B. Hursthouseb
Structure Determination: Simon J. Colesb.
Queen Mary, University of Londona
University of Southamptonb
C8H14O3
InChI=1/C8H14O3/c1-6-3-2-4-7(11-6)5-8(9)10/h6-7H,2-5H2,1H3,(H,9,10)/t6-,7-/m0/s1
| Identification Number: | 10.5258/ecrystals/1000 |
|---|
| Controlled Keywords: | carboxylic acids |
|---|
| Date Created: | 11 March 2003 |
|---|
| Deposited On: | 17 Dec 2009 15:31 |
|---|
| Deposited By: | Mr Steve Lamond |
|---|
Data collection parameters
| Chemical formula | C8 H14 O3 |
| Crystal morphology | |
| Crystal system | Triclinic |
| Space group symbol | P-1 |
| Cell length a | 6.8220(2) |
| Cell length b | 8.2332(2) |
| Cell length c | 8.7991(3) |
| Cell angle alpha | 64.2870(10) |
| Cell angle beta | 75.3220(10) |
| Cell angle gamma | 77.259(2) |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | |
| R Factor (Obs) | 0.0570 |
| R Factor (All) | 0.0660 |
| Weighted R Factor (Obs) | 0.1558 |
| Weighted R Factor (All) | 0.1622 |
Citation: Dobbs, Adrian and Coles, Simon J. and Hursthouse, Michael B. (2003) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/1000)
Export as: oreChem EndNote BibTeX ASCII Citation
Repository Staff Only: item control page
