Information card for entry 1543749

Structure parameters

• Formula: C29 H44 O3
• Calculated formula: C29 H44 O3
• SMILES: O=C1C2=C(O[C@@]3([C@@H]4[C@@H](CC/C(=C/CC3)C)C(C4)(C)C)C[C@@H]2C(C)C)C(C(=O)C1(C)C)(C)C
• Title of publication: Meroterpenoids with New Skeletons from Myrtus communis and Structure Revision of Myrtucommulone K.
• Authors of publication: Liu, Chao; Ang, Song; Huang, Xiao-Jun; Tian, Hai-Yan; Deng, Yuan-Yuan; Zhang, Dong-Mei; Wang, Ying; Ye, Wen-Cai; Wang, Lei
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 16
• Pages of publication: 4004 - 4007
• a: 12.1091 ± 0.0005 Å
• b: 8.3218 ± 0.0004 Å
• c: 12.7681 ± 0.0006 Å
• α: 90°
• β: 93.387 ± 0.004°
• γ: 90°
• Cell volume: 1284.39 ± 0.1 ų
• Cell temperature: 173 ± 0.2 K
• Ambient diffraction temperature: 173 ± 0.2 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: 0.0341
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0913
• Weighted residual factors for all reflections included in the refinement: 0.0922
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No