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Information card for entry 1508787
Preview
Coordinates | 1508787.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C19 H17 N O5 |
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Calculated formula | C19 H17 N O5 |
SMILES | c1cccc2c1CC(=C(c1ccc(cc1)N(=O)=O)OC2)C(=O)OCC |
Title of publication | Direct Synthesis of Substituted Naphthalenes from 1,3-Dicarbonyl Compounds and 1,2-Bis(halomethyl)benzenes Including a Novel Rearrangement Aromatization of Benzo[c]oxepine. |
Authors of publication | Wang, Jun-Gang; Wang, Meng; Xiang, Jia-Chen; Zhu, Yan-Ping; Xue, Wei-Jian; Wu, An-Xin |
Journal of publication | Organic letters |
Year of publication | 2012 |
Journal volume | 14 |
Journal issue | 23 |
Pages of publication | 6060 - 6063 |
a | 8.7664 ± 0.0012 Å |
b | 8.7325 ± 0.0011 Å |
c | 22.469 ± 0.003 Å |
α | 90° |
β | 91.846 ± 0.003° |
γ | 90° |
Cell volume | 1719.2 ± 0.4 Å3 |
Cell temperature | 298 ± 2 K |
Ambient diffraction temperature | 298 ± 2 K |
Number of distinct elements | 4 |
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 | 0.1415 |
Residual factor for significantly intense reflections | 0.0726 |
Weighted residual factors for significantly intense reflections | 0.1233 |
Weighted residual factors for all reflections included in the refinement | 0.1477 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.088 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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