Information card for entry 1517461

Structure parameters

• Formula: C17 H20 O6
• Calculated formula: C17 H20 O6
• SMILES: CC(=O)O[C@H]1[C@@H](COC(=O)C)O[C@H]2C[C@@H]1c1c(ccc(c1)C)O2
• Title of publication: Aluminum Triflate Catalyzed Tandem Reactions of d-Galactal: Toward Chiral Benzopyrans, Chromenes, and Chromans.
• Authors of publication: Simelane, Sandile B.; Kinfe, Henok H.; Muller, Alfred; Williams, D Bradley G
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 17
• Pages of publication: 4543
• a: 7.0361 ± 0.0007 Å
• b: 14.3568 ± 0.0014 Å
• c: 15.7212 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1588.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.0315
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0779
• Weighted residual factors for all reflections included in the refinement: 0.0801
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No