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Information card for entry 4027999
Preview
| Coordinates | 4027999.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | none |
|---|---|
| Chemical name | dimethyl (1SR, 4RS, 5RS, 6RS)-exo-5- ((2'SR, 3'RS)-3'-methyl-1'-indanon-2'-yl) bicyclo[2.2.1]hept-2-ene-endo-5,endo-6-dicarboxylate |
| Formula | C21 H22 O5 |
| Calculated formula | C21 H22 O5 |
| SMILES | O(C)C(=O)[C@@H]1[C@@]([C@@H]2C(=O)c3ccccc3[C@H]2C)([C@H]2C[C@@H]1C=C2)C(=O)OC.O(C)C(=O)[C@H]1[C@]([C@H]2C(=O)c3ccccc3[C@@H]2C)([C@@H]2C[C@H]1C=C2)C(=O)OC |
| Title of publication | Photoinduced Intramolecular Cyclopentanation vs Photoprotolytic Oxametathesis in Polycyclic Alkenes Outfitted with Conformationally Constrained Aroylmethyl Chromophores |
| Authors of publication | Roman A. Valiulin; Teresa M. Arisco; Andrei G. Kutateladze |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2013 |
| Journal volume | 78 |
| Pages of publication | 2012 - 2025 |
| a | 9.303 ± 0.0001 Å |
| b | 9.3452 ± 0.0001 Å |
| c | 11.6049 ± 0.0001 Å |
| α | 82.811 ± 0.001° |
| β | 84.72 ± 0.001° |
| γ | 66.999 ± 0.001° |
| Cell volume | 920.372 ± 0.018 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0491 |
| Residual factor for significantly intense reflections | 0.0438 |
| Weighted residual factors for significantly intense reflections | 0.1223 |
| Weighted residual factors for all reflections included in the refinement | 0.1304 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4027999.cif |
| 178458 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/79. |
4027999.cif |
| 94050 | 2014-01-21 | cif/ Adding structures of 4027999 via cif-deposit CGI script. |
4027999.cif |
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Users of the data should acknowledge the original authors of the
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