Information card for entry 4032866

Structure parameters

• Common name: (1'S,2'R,3'S,4'R)-3'-bromo-2',4'-dihydroxy-3',4'-dihydro-2'H,3H-spiro[furan-2,1'-naphthalen]-5(4H)-one
• Formula: C13 H13 Br O4
• Calculated formula: C13 H13 Br O4
• SMILES: [C@@]12([C@H]([C@H]([C@@H](c3ccccc13)O)Br)O)OC(=O)CC2
• Title of publication: Chiral Hypervalent Organoiodine-Catalyzed Enantioselective Oxidative Spirolactonization of Naphthol Derivatives.
• Authors of publication: Uyanik, Muhammet; Yasui, Takeshi; Ishihara, Kazuaki
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 22
• Pages of publication: 11946 - 11953
• a: 9.1169 ± 0.0019 Å
• b: 10.066 ± 0.002 Å
• c: 13.129 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1204.9 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0199
• Residual factor for significantly intense reflections: 0.019
• Weighted residual factors for significantly intense reflections: 0.0456
• Weighted residual factors for all reflections included in the refinement: 0.0458
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No