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Information card for entry 7132069
Preview
Coordinates | 7132069.cif |
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Original paper (by DOI) | HTML |
Formula | C22 H22 Br N2 O5 |
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Calculated formula | C22 H22 Br N O6 |
SMILES | Brc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)/C(=C/C)C(=C([C@H]3C)CC(=O)OC)C(=O)OC)cc1.Brc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)/C(=C/C)C(=C([C@@H]3C)CC(=O)OC)C(=O)OC)cc1 |
Title of publication | Phosphine catalyzed Rauhut−Currier reaction of γ-alkyl allenoate and trapped by Diels-Alder reaction |
Authors of publication | Zhang, Juan; Hao, Wei; Chen, Ying; Wang, Zhen; Yao, Jinzhong; Yao, Weijun |
Journal of publication | Chemical Communications |
Year of publication | 2023 |
a | 26.095 ± 0.004 Å |
b | 9.3443 ± 0.0013 Å |
c | 21.347 ± 0.003 Å |
α | 90° |
β | 125.058 ± 0.002° |
γ | 90° |
Cell volume | 4260.9 ± 1.1 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 5 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.0648 |
Residual factor for significantly intense reflections | 0.0388 |
Weighted residual factors for significantly intense reflections | 0.0966 |
Weighted residual factors for all reflections included in the refinement | 0.1082 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
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285909 (current) | 2023-08-31 | cif/ Adding structures of 7132069 via cif-deposit CGI script. |
7132069.cif |
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