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Information card for entry 1504336
Preview
| Coordinates | 1504336.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H23 N O2 |
|---|---|
| Calculated formula | C14 H23 N O2 |
| SMILES | O=C1N2CC[C@@H]3C[C@H](O)[C@H]([C@H](CCC1)[C@H]23)CC.O=C1N2CC[C@H]3C[C@@H](O)[C@@H]([C@@H](CCC1)[C@@H]23)CC |
| Title of publication | Explorations ofStemonaAlkaloid-Inspired Analogues: Skeletal Modification and Functional Group Diversification |
| Authors of publication | Frankowski, Kevin J.; Neuenswander, Benjamin; Aubé, Jeffrey |
| Journal of publication | Journal of Combinatorial Chemistry |
| Year of publication | 2008 |
| Journal volume | 10 |
| Journal issue | 5 |
| Pages of publication | 721 |
| a | 5.2318 ± 0.0006 Å |
| b | 8.6863 ± 0.001 Å |
| c | 13.9249 ± 0.0016 Å |
| α | 77.485 ± 0.002° |
| β | 81.316 ± 0.002° |
| γ | 82.478 ± 0.002° |
| Cell volume | 607.53 ± 0.12 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0601 |
| Residual factor for significantly intense reflections | 0.0491 |
| Weighted residual factors for significantly intense reflections | 0.1157 |
| Weighted residual factors for all reflections included in the refinement | 0.1203 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.979 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1504336.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. |
1504336.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1504336.cif |
| 41298 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 1504336 via cif-deposit CGI script. |
1504336.cif |
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Users of the data should acknowledge the original authors of the
structural data.