Information card for entry 1543113

Structure parameters

• Formula: C50 H44 O10
• Calculated formula: C50 H44 O10
• SMILES: [C@]1([C@@H]2[C@@H]([C@H]3[C@@]4(c5ccccc5)OC5=CC(=O)C(=C([C@@]25[C@@H]3c2c(cc(c3CC[C@H](c5ccccc5)Oc23)OC)O4)OC)C)c2c(c(c(cc2O1)O)C)OC)(c1ccccc1)O.[C@@]1([C@H]2[C@@H](c3c(c(c(cc3O1)O)C)OC)[C@@H]1[C@]3(c4ccccc4)OC4=CC(=O)C(=C([C@]24[C@H]1c1c(cc(c2CC[C@H](c4ccccc4)Oc12)OC)O3)OC)C)(c1ccccc1)O
• Title of publication: Dragonbloodin A1 and A2: Flavan Trimers and Anti-inflammatory Principles from Sanguis Draconis.
• Authors of publication: Du, Wen-Ke; Hung, Hsin-Yi; Kuo, Ping-Chung; Hwang, Tsong-Long; Shiu, Ler-Chun; Shiu, Kom-Bei; Lee, E-Jian; Tai, Shih-Huang; Wu, Tian-Shung
• Journal of publication: Organic letters
• Year of publication: 2016
• a: 15.708 ± 0.002 Å
• b: 17.744 ± 0.003 Å
• c: 16.623 ± 0.003 Å
• α: 90°
• β: 99.335 ± 0.002°
• γ: 90°
• Cell volume: 4571.8 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1044
• Residual factor for significantly intense reflections: 0.0696
• Weighted residual factors for significantly intense reflections: 0.1677
• Weighted residual factors for all reflections included in the refinement: 0.1821
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No