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Information card for entry 1505522
Preview
| Coordinates | 1505522.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 2-chloro-7-methoxy-9b-methyl-2,3,3a,4,5,9b-hexahydro-1H- cyclopenta[a]naphthalen-1-one |
|---|---|
| Formula | C15 H17 Cl O2 |
| Calculated formula | C15 H17 Cl O2 |
| SMILES | Cl[C@H]1C(=O)[C@@]2([C@H](C1)CCc1cc(OC)ccc21)C.Cl[C@@H]1C(=O)[C@]2([C@@H](C1)CCc1cc(OC)ccc21)C |
| Title of publication | Interrupted nazarov reactions using dichlorocyclopropanes: a novel mode of arene trapping. |
| Authors of publication | Grant, Tina N.; West, F. G. |
| Journal of publication | Organic letters |
| Year of publication | 2007 |
| Journal volume | 9 |
| Journal issue | 19 |
| Pages of publication | 3789 - 3792 |
| a | 16.2372 ± 0.0013 Å |
| b | 7.5016 ± 0.0006 Å |
| c | 10.8942 ± 0.0009 Å |
| α | 90° |
| β | 100.061 ± 0.0011° |
| γ | 90° |
| Cell volume | 1306.56 ± 0.18 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0384 |
| Residual factor for significantly intense reflections | 0.0352 |
| Weighted residual factors for significantly intense reflections | 0.0966 |
| Weighted residual factors for all reflections included in the refinement | 0.1002 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1505522.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1505522.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505522.cif |
| 45696 | 2012-03-20 | ../uploads/cif-deposit/cod/cif Adding structures of 1505522, 1505523, 1505524 via cif-deposit CGI script. |
1505522.cif |
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Users of the data should acknowledge the original authors of the
structural data.