Information card for entry 1506258

Structure parameters

• Common name: xylogranatin A
• Formula: C38 H50 O14
• Calculated formula: C38 H50 O14
• SMILES: O1C2=C([C@H](C([C@H](OC(=O)/C(=C/C)C)[C@@H]2[C@@H](OC(=O)C)[C@@]2(O)[C@@]1(O)CC[C@@]1(C2=CC(=O)O[C@H]1c1cocc1)C)(C)C)CC(=O)OC)C.O=C(OCC)C
• Title of publication: Xylogranatins A-D: novel tetranortriterpenoids with an unusual 9,10-seco scaffold from marine mangrove Xylocarpus granatum.
• Authors of publication: Yin, Sheng; Fan, Cheng-Qi; Wang, Xiao-Ning; Lin, Li-Ping; Ding, Jian; Yue, Jian-Min
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 21
• Pages of publication: 4935 - 4938
• a: 23.446 ± 0.016 Å
• b: 23.446 ± 0.016 Å
• c: 14.036 ± 0.014 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 6682 ± 9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 170
• Hermann-Mauguin space group symbol: P 65
• Hall space group symbol: P 65
• Residual factor for all reflections: 0.119
• Residual factor for significantly intense reflections: 0.0806
• Weighted residual factors for significantly intense reflections: 0.2035
• Weighted residual factors for all reflections included in the refinement: 0.2233
• Goodness-of-fit parameter for all reflections included in the refinement: 0.958
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No