Sample Originator: Anna K. Crofta.
Data Collection: Peter N. Hortonb and Michael B. Hursthouseb
Structure Determination: Peter N. Hortonb.
University of Wales, Bangora
University of Southamptonb
C21H22O2
InChI=1/C14H18O2.C8H10.C4H8.2CH4.H2/c1-3-16-14(15)13-7-6-11-8-10(2)4-5-12(11)9-13;1-3-5-7-8-6-4-2;1-3-4-2;;;/h4-5,8,13H,3,6-7,9H2,1-2H3;3-4H,1-2,5-6H2;3-4H,1-2H3;2*1H4;1H/b;;4-3-;;;/t13-;;;;;/m1...../s1
| Controlled Keywords: | enzyme structure, catalysis, amino acids |
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| Date Created: | 12 January 2005 |
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| Deposited On: | 08 Nov 2013 16:09 |
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| Deposited By: | Mr Steve Lamond |
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Depositor Comments
All hydrogen atoms were fixed.
There was some disorder within the crystal.
Data collection parameters
| Chemical formula | C21 H22 O2 |
| Crystal morphology | Rod |
| Crystal system | triclinic |
| Space group symbol | P-1 |
| Cell length a | 6.252(2) |
| Cell length b | 9.968(8) |
| Cell length c | 14.606(6) |
| Cell angle alpha | 70.840(7) |
| Cell angle beta | 85.920(6) |
| Cell angle gamma | 72.330(6) |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | 0.0384 |
| R Factor (Obs) | 0.0792 |
| R Factor (All) | 0.1431 |
| Weighted R Factor (Obs) | 0.1531 |
| Weighted R Factor (All) | 0.1754 |
Citation: Croft, Anna K. and Horton, Peter N. and Hursthouse, Michael B. (2005) University of Southampton, Crystal Structure Report Archive. (http://ecrystals.chem.soton.ac.uk/1113/)
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