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Information card for entry 7152447
Preview
| Coordinates | 7152447.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H13 N O5 |
|---|---|
| Calculated formula | C14 H13 N O5 |
| SMILES | C1(=O)[C@@]2([C@H](CN(=O)=O)c3c(O1)cccc3)C(=O)CCC2 |
| Title of publication | Observation of neighboring ortho-hydroxyl group participation in organocatalytic asymmetric sequential Michael-lactonization reactions: synthesis of highly substituted chiral spirodihydrocoumarins. |
| Authors of publication | Ramachary, Dhevalapally B.; Madhavachary, R.; Prasad, M. Shiva |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2012 |
| Journal volume | 10 |
| Journal issue | 30 |
| Pages of publication | 5825 - 5829 |
| a | 6.0553 ± 0.0002 Å |
| b | 13.8095 ± 0.0005 Å |
| c | 15.5347 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1299.02 ± 0.08 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0539 |
| Residual factor for significantly intense reflections | 0.0438 |
| Weighted residual factors for significantly intense reflections | 0.1094 |
| Weighted residual factors for all reflections included in the refinement | 0.1146 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7152447.cif |
| 180310 | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/24. |
7152447.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7152447.cif |
| 64384 | 2012-08-12 | cif/ Adding structures of 7152447 via cif-deposit CGI script. |
7152447.cif |
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Users of the data should acknowledge the original authors of the
structural data.