Information card for entry 4032867

Structure parameters

• Common name: (S)-3'-bromo-2'H,3H-spiro[furan-2,1'-naphthalene]-2',5(4H)-dione
• Formula: C13 H9 Br O3
• Calculated formula: C13 H9 Br O3
• SMILES: BrC1=Cc2ccccc2[C@]2(OC(=O)CC2)C1=O
• 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: 9.1853 ± 0.0012 Å
• b: 18.882 ± 0.002 Å
• c: 13.3012 ± 0.0017 Å
• α: 89.973 ± 0.002°
• β: 92.232 ± 0.002°
• γ: 90.086 ± 0.002°
• Cell volume: 2305.2 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0365
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0622
• Weighted residual factors for all reflections included in the refinement: 0.0645
• Goodness-of-fit parameter for all reflections included in the refinement: 0.912
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No