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Information card for entry 4038032
Preview
| Coordinates | 4038032.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C17 H21 N O4 |
|---|---|
| Calculated formula | C16.9987 H20.9977 N O3.99987 |
| Title of publication | Synthesis and Conformational Analysis of Parent Perhydroazulenes Reveals an Energetically Preferred cis Ring Fusion. |
| Authors of publication | Saito, Fumito; Becker, Jonathan; Schreiner, Peter R. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2020 |
| a | 6.869 ± 0.0003 Å |
| b | 18.7339 ± 0.0008 Å |
| c | 19.4363 ± 0.0009 Å |
| α | 69.1744 ± 0.0014° |
| β | 87.7497 ± 0.0015° |
| γ | 81.4656 ± 0.0015° |
| Cell volume | 2311.59 ± 0.18 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 | 0.0776 |
| Residual factor for significantly intense reflections | 0.0486 |
| Weighted residual factors for significantly intense reflections | 0.1075 |
| Weighted residual factors for all reflections included in the refinement | 0.1218 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 248987 (current) | 2020-03-05 | cif/ Adding structures of 4038032 via cif-deposit CGI script. |
4038032.cif |
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Users of the data should acknowledge the original authors of the
structural data.