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Information card for entry 4126777
Preview
| Coordinates | 4126777.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H19 N O3 |
|---|---|
| Calculated formula | C16 H19 N O3 |
| SMILES | O=C1N(CC#C)[C@H]2CCC(=C3[C@]2([C@H]1CCCC3=O)C)O.O=C1CCC[C@H]2[C@]3(C1=C(O)CC[C@H]3N(C2=O)CC#C)C |
| Title of publication | Total Synthesis of (-)-Himalensine A. |
| Authors of publication | Shi, Heyao; Michaelides, Iacovos N.; Darses, Benjamin; Jakubec, Pavol; Nguyen, Quynh Nhu N.; Paton, Robert S.; Dixon, Darren J. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2017 |
| a | 31.6613 ± 0.0003 Å |
| b | 8.174 ± 0.0001 Å |
| c | 22.2379 ± 0.0002 Å |
| α | 90° |
| β | 107.475 ± 0.0005° |
| γ | 90° |
| Cell volume | 5489.54 ± 0.1 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0543 |
| Residual factor for significantly intense reflections | 0.0391 |
| Weighted residual factors for all reflections | 0.0997 |
| Weighted residual factors for significantly intense reflections | 0.0904 |
| Weighted residual factors for all reflections included in the refinement | 0.0996 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0146 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4126777.cif |
| 258458 | 2020-10-19 | cif/4 Fixing Z values and formulae |
4126777.cif |
| 203729 | 2017-11-29 | cif/ Adding structures of 4126777 via cif-deposit CGI script. |
4126777.cif |
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Users of the data should acknowledge the original authors of the
structural data.