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Information card for entry 7230089
Preview
| Coordinates | 7230089.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C11 H15 N3 O4 |
|---|---|
| Calculated formula | C11 H15 N3 O4 |
| Title of publication | Three-way competition in a topochemical reaction: permutative azide–alkyne cycloaddition reactions leading to a vast library of products in the crystal |
| Authors of publication | Hema, Kuntrapakam; Sureshan, Kana M. |
| Journal of publication | CrystEngComm |
| Year of publication | 2018 |
| Journal volume | 20 |
| Journal issue | 11 |
| Pages of publication | 1478 |
| a | 10.9281 ± 0.0002 Å |
| b | 9.8404 ± 0.0003 Å |
| c | 11.7942 ± 0.0003 Å |
| α | 90° |
| β | 97.535 ± 0.001° |
| γ | 90° |
| Cell volume | 1257.36 ± 0.06 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0406 |
| Residual factor for significantly intense reflections | 0.0317 |
| Weighted residual factors for significantly intense reflections | 0.0763 |
| Weighted residual factors for all reflections included in the refinement | 0.0802 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.985 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301866 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure. |
7230089.cif |
| 229145 | 2019-11-17 | cif/ Updating files of 7230088, 7230089, 7230090 Original log message: Adding full bibliography for 7230088--7230090.cif. |
7230089.cif |
| 206285 | 2018-02-08 | cif/ Adding structures of 7230088, 7230089, 7230090 via cif-deposit CGI script. |
7230089.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.