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Information card for entry 1546302
Preview
Coordinates | 1546302.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C23 H21 Cl O4 |
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Calculated formula | C23 H21 Cl O4 |
SMILES | Clc1ccc([C@H]2[C@@]3(Oc4c(C3=O)cccc4)C(=CC2)C(=O)OC(C)(C)C)cc1 |
Title of publication | Catalyst-controlled regioselectivity in phosphine catalysis: synthesis of spirocyclic benzofuranones via regiodivergent [3+2] annulations of aurones and an allenoateαα |
Authors of publication | Ni, Huanzhen; Yu, Zhaoyuan; Yao, Weijun; Lan, Yu; Ullah, Nisar; Lu, Yixin |
Journal of publication | Chem. Sci. |
Year of publication | 2017 |
a | 11.0876 ± 0.0005 Å |
b | 13.0214 ± 0.0006 Å |
c | 28.1322 ± 0.0014 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 4061.6 ± 0.3 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 4 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for all reflections | 0.0273 |
Residual factor for significantly intense reflections | 0.0264 |
Weighted residual factors for significantly intense reflections | 0.0641 |
Weighted residual factors for all reflections included in the refinement | 0.0646 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.109 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/1546302.html
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