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Information card for entry 1546790
Preview
Coordinates | 1546790.cif |
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Original paper (by DOI) | HTML |
Formula | C25 H20 N2 O3 |
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Calculated formula | C25 H20 N2 O3 |
SMILES | O=C1c2c([C@H]3N(c4ccccc4)C/C(=C\c4ncccc4)[C@@]13C(=O)OC)cccc2.O=C1c2c([C@@H]3N(c4ccccc4)C/C(=C\c4ncccc4)[C@]13C(=O)OC)cccc2 |
Title of publication | CuCl/Et3N-Catalyzed Synthesis of Indanone-Fused 2-Methylene Pyrrolidines from Enynals and Propargylamines. |
Authors of publication | Qiu, Shaotong; Chen, Lianfen; Jiang, Huanfeng; Zhu, Shifa |
Journal of publication | Organic letters |
Year of publication | 2017 |
Journal volume | 19 |
Journal issue | 17 |
Pages of publication | 4540 - 4543 |
a | 9.98 ± 0.0003 Å |
b | 10.4842 ± 0.0003 Å |
c | 19.301 ± 0.0006 Å |
α | 90° |
β | 103.22 ± 0.003° |
γ | 90° |
Cell volume | 1965.99 ± 0.1 Å3 |
Cell temperature | 100 ± 0.1 K |
Ambient diffraction temperature | 100 ± 0.1 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0451 |
Residual factor for significantly intense reflections | 0.0413 |
Weighted residual factors for significantly intense reflections | 0.102 |
Weighted residual factors for all reflections included in the refinement | 0.1056 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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