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Information card for entry 8104927
Preview
| Coordinates | 8104927.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H25 N O5 |
|---|---|
| Calculated formula | C22 H25 N O5 |
| Title of publication | Crystal structure of (1aS,1a 1 S,2S)-4a-butoxy-1a,1a 1,2,4a,5,6-hexahydro-1H-cyclobuta[de]naphthalen-2-yl-4-nitrobenzoate, C22H25NO5 |
| Authors of publication | Luo, Jiahuan; Zhai, Shengxian; Han, Chuchu; Zhao, Hanwen |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2021 |
| Journal volume | 236 |
| Journal issue | 1 |
| Pages of publication | 219 - 221 |
| a | 15.7241 ± 0.0013 Å |
| b | 7.0223 ± 0.0005 Å |
| c | 18.4613 ± 0.0014 Å |
| α | 90° |
| β | 100.329 ± 0.004° |
| γ | 90° |
| Cell volume | 2005.4 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296.15 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0674 |
| Residual factor for significantly intense reflections | 0.0495 |
| Weighted residual factors for significantly intense reflections | 0.1413 |
| Weighted residual factors for all reflections included in the refinement | 0.1564 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 274081 (current) | 2022-03-29 | cif/ Adding structures of 8104927 via cif-deposit CGI script. |
8104927.cif |
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Users of the data should acknowledge the original authors of the
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