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Information card for entry 4109999
Preview
| Coordinates | 4109999.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H32 O2 |
|---|---|
| Calculated formula | C21 H32 O2 |
| SMILES | C1CC[C@@]([C@H]2CC[C@@]34[C@H]([C@]12C)C[C@H]1[C@@](C3)([C@H]1C4)C)(C)C(=O)OC |
| Title of publication | 16-Aza-ent-beyerane and 16-Aza-ent-trachylobane: Potent Mechanism-Based Inhibitors of Recombinantent-Kaurene Synthase from Arabidopsis thaliana |
| Authors of publication | Arnab Roy; Frank G. Roberts; P. Ross Wilderman; Ke Zhou; Reuben J. Peters; Robert M. Coates |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2007 |
| Journal volume | 129 |
| Pages of publication | 12453 - 12460 |
| a | 7.43 ± 0.002 Å |
| b | 8.883 ± 0.002 Å |
| c | 26.604 ± 0.007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1755.9 ± 0.8 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.059 |
| Residual factor for significantly intense reflections | 0.0487 |
| Weighted residual factors for significantly intense reflections | 0.1307 |
| Weighted residual factors for all reflections included in the refinement | 0.1401 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4109999.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4109999.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4109999.cif |
| 58778 | 2012-05-30 | cif/ Adding structures of 4109999 via cif-deposit CGI script. |
4109999.cif |
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Users of the data should acknowledge the original authors of the
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