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Information card for entry 7152249
Preview
| Coordinates | 7152249.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | (1R,2R,4S,5R,6R,8S,9R,10R,12S)-3,4,7,8,11,12-hexahydro-2,6,10- trihydroxy-1,5,9,13,13',14,14',15,15'-nonamethyl-1,4:5,8:9,12- trimethanotriphenylene x 2.5 H2O |
|---|---|
| Chemical name | (1R,2R,4S,5R,6R,8S,9R,10R,12S)-3,4,7,8,11,12-hexahydro-2,6,10-trihydroxy- 1,5,9,13,13',14,14',15,15'-nonamethyl-1,4:5,8:9,12-trimethanotriphenylene x 2.5 H2O |
| Formula | C30 H47 O5.5 |
| Calculated formula | C30 H47 O5.5 |
| SMILES | c12c(c3c(c4c1[C@@]1([C@@H](C[C@H]4C1(C)C)O)C)[C@@]1([C@@H](C[C@H]3C1(C)C)O)C)[C@@]1([C@@H](C[C@H]2C1(C)C)O)C.O.O.O |
| Title of publication | (+)-syn-Benzotriborneol an enantiopure C(3)-symmetric receptor for water. |
| Authors of publication | Fabris, Fabrizio; De Lucchi, Ottorino; Nardini, Ilaria; Crisma, Marco; Mazzanti, Andrea; Mason, Sax A.; Lemée-Cailleau, Marie-Hélène; Scaramuzzo, Francesca A.; Zonta, Cristiano |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2012 |
| Journal volume | 10 |
| Journal issue | 12 |
| Pages of publication | 2464 - 2469 |
| a | 10.913 ± 0.002 Å |
| b | 10.913 ± 0.002 Å |
| c | 81.73 ± 0.03 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 8429 ± 4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 179 |
| Hermann-Mauguin space group symbol | P 65 2 2 |
| Hall space group symbol | P 65 2 (0 0 1) |
| Residual factor for all reflections | 0.0645 |
| Residual factor for significantly intense reflections | 0.0504 |
| Weighted residual factors for significantly intense reflections | 0.1316 |
| Weighted residual factors for all reflections included in the refinement | 0.1504 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.084 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176453 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7152249.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7152249.cif |
| 52207 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 7152249, 7152250 via cif-deposit CGI script. |
7152249.cif |
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