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Information card for entry 7152762
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| Coordinates | 7152762.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 3-cyclopropyl-4-phenyl-1H-isochromen-1-one |
|---|---|
| Chemical name | 3-cyclopropyl-4-phenyl-1H-isochromen-1-one |
| Formula | C18 H14 O2 |
| Calculated formula | C18 H14 O2 |
| SMILES | O=c1oc(c(c2ccccc12)c1ccccc1)C1CC1 |
| Title of publication | Ruthenium-catalyzed C-H/O-H and C-H/N-H bond functionalizations: oxidative annulations of cyclopropyl-substituted alkynes. |
| Authors of publication | Deponti, Monica; Kozhushkov, Sergei I.; Yufit, Dmitry S.; Ackermann, Lutz |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2013 |
| Journal volume | 11 |
| Journal issue | 1 |
| Pages of publication | 142 - 148 |
| a | 8.5382 ± 0.0007 Å |
| b | 9.1292 ± 0.0008 Å |
| c | 35.608 ± 0.003 Å |
| α | 87.43 ± 0.002° |
| β | 86.668 ± 0.002° |
| γ | 75.652 ± 0.002° |
| Cell volume | 2683.1 ± 0.4 Å3 |
| Cell temperature | 120 K |
| Ambient diffraction temperature | 120 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 | 0.1498 |
| Residual factor for significantly intense reflections | 0.0591 |
| Weighted residual factors for significantly intense reflections | 0.0987 |
| Weighted residual factors for all reflections included in the refinement | 0.1136 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.931 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Diffraction radiation X-ray symbol | K-L~3~ |
| 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. |
7152762.cif |
| 180313 | 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 7/15/27. |
7152762.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7152762.cif |
| 73758 | 2013-02-21 | cif/ Adding structures of 7152760, 7152761, 7152762, 7152763, 7152764 via cif-deposit CGI script. |
7152762.cif |
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Users of the data should acknowledge the original authors of the
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