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Information card for entry 4503128
Preview
| Coordinates | 4503128.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C11 H14 O5 |
|---|---|
| Calculated formula | C11 H14 O5 |
| SMILES | C1(=CO[C@@H]([C@@H]2[C@H]1CC=C2CO)O)C(=O)OC |
| Title of publication | Structure and Phase Transitions of Genipin, An Herbal Medicine and Naturally Occurring Cross-Linker |
| Authors of publication | Trevor, Susannah L.; Butler, Micheal F.; Adams, Sarah; Laity, Peter R.; Burley, Jonathan C.; Cameron, Ruth E. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2008 |
| Journal volume | 8 |
| Journal issue | 5 |
| Pages of publication | 1748 |
| a | 7.5336 ± 0.0002 Å |
| b | 17.6877 ± 0.0005 Å |
| c | 8.1416 ± 0.0002 Å |
| α | 90° |
| β | 94.872 ± 0.001° |
| γ | 90° |
| Cell volume | 1080.97 ± 0.05 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0409 |
| Residual factor for significantly intense reflections | 0.0382 |
| Weighted residual factors for significantly intense reflections | 0.0927 |
| Weighted residual factors for all reflections included in the refinement | 0.0946 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4503128.cif |
| 179562 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/31. |
4503128.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4503128.cif |
| 41370 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4503128 via cif-deposit CGI script. |
4503128.cif |
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Users of the data should acknowledge the original authors of the
structural data.