Sample Originator: Michael B. Hursthouse, Simon J. Coles, Mark E. Light, C. P. Chapman, G. J. Tizzard, S. Camiolo and Phil A. Gale.
C30H23N3O2 . C2H6OS
InChI=1/C30H23N3O2.C2H6OS/c34-29(31-23-17-9-3-10-18-23)27-25(21-13-5-1-6-14-21)26(22-15-7-2-8-16-22)28(33-27)30(35)32-24-19-11-4-12-20-24;1-4(2)3/h1-20,33H,(H,31,34)(H,32,35);1-2H3
| Identification Number: | 10.5258/ecrystals/125 |
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| Date Created: | 03 July 2001 |
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| Deposited On: | 21 Jan 2008 15:29 |
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| Deposited By: | A.N. Admin |
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Depositor Comments
Four new 2-amidopyrroles and 2,5-diamidopyrroles have been synthesized and their anion complexation properties investigated. The crystal structures of these receptors have been elucidated and reveal hydrogen bonding in the solid state leading to dimer and network formation. Selectivity for oxo-anions has been demonstrated by 1H NMR titration techniques.
Data collection parameters
| Chemical formula | C32 H29 N3 O3 S |
| Crystal morphology | |
| Crystal system | Monoclinic |
| Space group symbol | P2(1)/n |
| Cell length a | 9.6860(2) |
| Cell length b | 18.6429(4) |
| Cell length c | 15.5603(3) |
| Cell angle alpha | 90.00 |
| Cell angle beta | 104.503(5) |
| Cell angle gamma | 90.00 |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | 0.1198 |
| R Factor (Obs) | 0.0616 |
| R Factor (All) | 0.1302 |
| Weighted R Factor (Obs) | 0.1249 |
| Weighted R Factor (All) | 0.1500 |
Citation: Hursthouse, Michael B. and Coles, Simon J. and Light, Mark E. and Chapman, C. P. and Tizzard, G. J. and Camiolo, S. and Gale, Phil A. (2001) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/125)
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