Information card for entry 1517462

Structure parameters

• Formula: C30 H32 O12
• Calculated formula: C30 H32 O12
• SMILES: O=C(OC[C@H]1O[C@@H]2Oc3c([C@H]([C@H]1OC(=O)C)C2)c1c(c2[C@@H]4[C@@H](OC(=O)C)[C@H](O[C@H](Oc2cc1)C4)COC(=O)C)cc3)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: 9.1869 ± 0.0003 Å
• b: 9.663 ± 0.0003 Å
• c: 30.231 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2683.7 ± 0.14 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: 0.0251
• Residual factor for significantly intense reflections: 0.0249
• Weighted residual factors for significantly intense reflections: 0.0647
• Weighted residual factors for all reflections included in the refinement: 0.0648
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No