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Information card for entry 1507452
Preview
| Coordinates | 1507452.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | Bromo Himbacine derivative |
|---|---|
| Chemical name | (3S,3aR,8aR,9aR)-1,3,3a,5,6,7,8,8a,9,9a-decahydro-4-bromo-3- methylnaphto{2,3-c}furan-1(3H)-one |
| Formula | C13 H17 Br O2 |
| Calculated formula | C13 H17 Br O2 |
| SMILES | BrC1=C2CCCC[C@@H]2C[C@@H]2[C@@H]1[C@@H](OC2=O)C |
| Title of publication | A Novel Short Convergent Entry into Himbacine Derivatives |
| Authors of publication | Van Cauwenberge, Gunther; Gao, Ling-Jie; Van Haver, Dirk; Milanesio, Marco; Viterbo, Davide; De Clercq, Pierre J. |
| Journal of publication | Organic Letters |
| Year of publication | 2002 |
| Journal volume | 4 |
| Journal issue | 9 |
| Pages of publication | 1579 |
| a | 8.958 ± 0.002 Å |
| b | 6.548 ± 0.003 Å |
| c | 11.546 ± 0.002 Å |
| α | 90° |
| β | 107.92 ± 0.02° |
| γ | 90° |
| Cell volume | 644.4 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.1402 |
| Residual factor for significantly intense reflections | 0.1069 |
| Weighted residual factors for significantly intense reflections | 0.2418 |
| Weighted residual factors for all reflections included in the refinement | 0.2724 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.085 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201954 (current) | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1507452.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1507452.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1507452.cif |
| 53976 | 2012-04-20 | cif/ Adding structures of 1507452 via cif-deposit CGI script. |
1507452.cif |
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