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Information card for entry 8106412
Preview
| Coordinates | 8106412.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C10 H13 N O3 |
|---|---|
| Calculated formula | C10 H13 N O3 |
| SMILES | OC[C@@H](O)C(=O)c1n2CCCc2cc1 |
| Title of publication | Crystal structure of (R)-1-(2,3-dihydro-1H-pyrrolizin-5-yl)-2,3-dihydroxypropan-1-one, C10H13NO3 |
| Authors of publication | Tan, Jun-Jie; Liu, Xiao-Yu; Zhang, Jie; Chen, Xi; Li, Yi-Ming; Jiao, Bing-Hua |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2017 |
| Journal volume | 232 |
| Journal issue | 1 |
| Pages of publication | 7 - 8 |
| a | 11.8118 ± 0.0005 Å |
| b | 4.9299 ± 0.0002 Å |
| c | 16.5436 ± 0.0007 Å |
| α | 90° |
| β | 101.116 ± 0.002° |
| γ | 90° |
| Cell volume | 945.28 ± 0.07 Å3 |
| Cell temperature | 170 ± 2 K |
| Ambient diffraction temperature | 170 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0307 |
| Residual factor for significantly intense reflections | 0.0302 |
| Weighted residual factors for significantly intense reflections | 0.0769 |
| Weighted residual factors for all reflections included in the refinement | 0.0774 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 280141 (current) | 2023-01-06 | cif/ Adding structures of 8106412 via cif-deposit CGI script. |
8106412.cif |
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Users of the data should acknowledge the original authors of the
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