Information card for entry 7150894

Structure parameters

• Formula: C27 H20 N2 O12
• Calculated formula: C27 H20 N2 O12
• SMILES: O(C[C@H]1[C@@H](C(=O)O[C@@H]1c1ccc2OCOc2c1)Cc1cc2OCOc2cc1)C(=O)c1cc(N(=O)=O)cc(c1)N(=O)=O
• Title of publication: Stereochemistry and rearrangement reactions of hydroxylignanolactones
• Authors of publication: Raffaelli, Barbara; Pohjoispää, Monika; Hase, Tapio; Cardin, Christine J.; Gan, Yu; Wähälä, Kristiina
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2008
• Journal volume: 6
• Journal issue: 14
• Pages of publication: 2619 - 2627
• a: 13.1713 ± 0.0003 Å
• b: 7.0422 ± 0.0001 Å
• c: 14.1832 ± 0.0003 Å
• α: 90°
• β: 112.234 ± 0.003°
• γ: 90°
• Cell volume: 1217.74 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0303
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0758
• Weighted residual factors for all reflections included in the refinement: 0.079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: Cukα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No