Information card for entry 1517463

Structure parameters

• Formula: C21 H24 O9
• Calculated formula: C21 H24 O9
• SMILES: O(C)c1cc2[C@H]([C@@H](OC(=O)C)[C@H](OC(=O)C)COC(=O)C)C(=COc2cc1)C(=O)C
• 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: 7.5952 ± 0.0008 Å
• b: 13.8502 ± 0.0015 Å
• c: 19.741 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2076.7 ± 0.4 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: 0.0411
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0894
• Weighted residual factors for all reflections included in the refinement: 0.0932
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No