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Information card for entry 1548606
Preview
Coordinates | 1548606.cif |
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Original paper (by DOI) | HTML |
Formula | C18 H18 O5 S |
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Calculated formula | C18 H18 O5 S |
SMILES | s1c2C(=CC(Oc2c2c1ccc(c2)C)(C(=O)OCC)C)C(=O)OC |
Title of publication | Solvent-Controlled Switchable Domino Reactions of MBH Carbonate: Synthesis of Benzothiophene Fused α-Pyran, 2,3-Dihydrooxepine, and Oxatricyclodecene Derivatives. |
Authors of publication | Jia, Jiru; Yu, Aimin; Ma, Shanshan; Zhang, Youquan; Li, Ke; Meng, Xiangtai |
Journal of publication | Organic letters |
Year of publication | 2017 |
Journal volume | 19 |
Journal issue | 22 |
Pages of publication | 6084 - 6087 |
a | 9.1078 ± 0.0009 Å |
b | 9.1877 ± 0.0009 Å |
c | 11.146 ± 0.0011 Å |
α | 81.945 ± 0.003° |
β | 68.341 ± 0.003° |
γ | 81.982 ± 0.003° |
Cell volume | 854.38 ± 0.15 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296.15 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0806 |
Residual factor for significantly intense reflections | 0.0502 |
Weighted residual factors for significantly intense reflections | 0.132 |
Weighted residual factors for all reflections included in the refinement | 0.1508 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.985 |
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/1548606.html
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Users of the data should acknowledge the original authors of the
structural data.