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Information card for entry 4026150
Preview
Coordinates | 4026150.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C21 H18 Br2 O5 |
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Calculated formula | C21 H18 Br2 O5 |
SMILES | Brc1cc2[C@]3(O)[C@](O)([C@H](OC(=O)C(C)(C)C)c2cc1)c1c(C3=O)cc(Br)cc1.Brc1cc2[C@@]3(O)[C@@](O)([C@@H](OC(=O)C(C)(C)C)c2cc1)c1c(C3=O)cc(Br)cc1 |
Title of publication | N-Heterocyclic Carbene Catalyzed Reaction of Phthalaldehydes: Controllable Stereoselective Synthesis of Polyhydroxylated Spiro- and Fused Indenones Dictated by the Structure of NHC Catalysts |
Authors of publication | Ying Cheng; Jiang-Hua Peng; Yong-Jia Li; Xun-Yu Shi; Ming-Sheng Tang; Tian-Yu Tan |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2011 |
Journal volume | 76 |
Pages of publication | 1844 - 1851 |
a | 9.843 ± 0.001 Å |
b | 23.98 ± 0.03 Å |
c | 10.686 ± 0.0012 Å |
α | 90° |
β | 94.28 ± 0.007° |
γ | 90° |
Cell volume | 2515 ± 3 Å3 |
Cell temperature | 113 ± 2 K |
Ambient diffraction temperature | 113 ± 2 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 | 0.0455 |
Residual factor for significantly intense reflections | 0.0361 |
Weighted residual factors for significantly intense reflections | 0.0793 |
Weighted residual factors for all reflections included in the refinement | 0.0827 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.003 |
Diffraction radiation wavelength | 0.71075 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/4026150.html
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