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Information card for entry 1502398
Preview
| Coordinates | 1502398.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H15 Br2 N O |
|---|---|
| Calculated formula | C22 H15 Br2 N O |
| SMILES | Brc1ccc(C(=O)c2c(c(c(cc2C)c2ccc(Br)cc2)C#N)C)cc1 |
| Title of publication | Tandem reactions of 1,2-allenic ketones leading to substituted benzenes and α,β-unsaturated nitriles. |
| Authors of publication | Zhang, Xinying; Jia, Xuefei; Fang, Liangliang; Liu, Nan; Wang, Jianji; Fan, Xuesen |
| Journal of publication | Organic letters |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 19 |
| Pages of publication | 5024 - 5027 |
| a | 7.8071 ± 0.0007 Å |
| b | 30.742 ± 0.003 Å |
| c | 8.1999 ± 0.0007 Å |
| α | 90° |
| β | 103.408 ± 0.001° |
| γ | 90° |
| Cell volume | 1914.4 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0577 |
| Residual factor for significantly intense reflections | 0.0323 |
| Weighted residual factors for significantly intense reflections | 0.0727 |
| Weighted residual factors for all reflections included in the refinement | 0.0822 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| 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. |
1502398.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. |
1502398.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502398.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1502398.cif |
| 35697 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1502398 via cif-deposit CGI script. |
1502398.cif |
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Users of the data should acknowledge the original authors of the
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