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Information card for entry 7152764
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| Coordinates | 7152764.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 4-cyclopropyl-2-methyl-3-(n-propyl)-isoquinolin-1(2H)-one |
|---|---|
| Chemical name | 4-cyclopropyl-2-methyl-3-(n-propyl)-isoquinolin-1(2H)-one |
| Formula | C16 H19 N O |
| Calculated formula | C16 H19 N O |
| SMILES | O=c1n(c(c(c2c1cccc2)C1CC1)CCC)C |
| 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 | 7.9056 ± 0.0004 Å |
| b | 8.8734 ± 0.0005 Å |
| c | 9.7298 ± 0.0005 Å |
| α | 96.304 ± 0.002° |
| β | 100.043 ± 0.002° |
| γ | 108.11 ± 0.002° |
| Cell volume | 628.9 ± 0.06 Å3 |
| Cell temperature | 120 K |
| Ambient diffraction temperature | 120 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0885 |
| Residual factor for significantly intense reflections | 0.0582 |
| Weighted residual factors for significantly intense reflections | 0.1463 |
| Weighted residual factors for all reflections included in the refinement | 0.1688 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.98 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
7152764.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. |
7152764.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7152764.cif |
| 73758 | 2013-02-21 | cif/ Adding structures of 7152760, 7152761, 7152762, 7152763, 7152764 via cif-deposit CGI script. |
7152764.cif |
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Users of the data should acknowledge the original authors of the
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