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Information card for entry 1508784
Preview
Coordinates | 1508784.cif |
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Original paper (by DOI) | HTML |
Formula | C22 H20 Br2 O5 |
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Calculated formula | C22 H20 Br2 O5 |
SMILES | c12c(ccc(c1cc(c(c2)c1cc(c(OC)c(OC)c1)OC)C(=O)OCC)Br)Br |
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 | 31.646 ± 0.003 Å |
b | 6.9207 ± 0.0007 Å |
c | 19.584 ± 0.002 Å |
α | 90° |
β | 102.15 ± 0.002° |
γ | 90° |
Cell volume | 4193.1 ± 0.7 Å3 |
Cell temperature | 298 ± 2 K |
Ambient diffraction temperature | 298 ± 2 K |
Number of distinct elements | 4 |
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 | 0.057 |
Residual factor for significantly intense reflections | 0.036 |
Weighted residual factors for significantly intense reflections | 0.1068 |
Weighted residual factors for all reflections included in the refinement | 0.1336 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.153 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/1508784.html
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