Information card for entry 7228113

Structure parameters

• Formula: C29 H44 O3
• Calculated formula: C29 H44 O3
• SMILES: O1[C@@]2(CC[C@]34[C@H]2[C@H]3[C@@H](CC[C@H]4C)C(C)C)C[C@@H](C2=C1C(C(=O)C(C2=O)(C)C)(C)C)C(C)C
• Title of publication: Myrtucomvalones A–C, three unusual triketone–sesquiterpene adducts from the leaves of Myrtus communis ‘Variegata’
• Authors of publication: Chen, Ming; Chen, Li-Feng; Li, Man-Mei; Li, Ni-Ping; Cao, Jia-Qing; Wang, Ying; Li, Yao-Lan; Wang, Lei; Ye, Wen-Cai
• Journal of publication: RSC Adv.
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 37
• Pages of publication: 22735
• a: 6.0056 ± 0.0001 Å
• b: 18.0532 ± 0.0004 Å
• c: 23.3138 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2527.69 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0327
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.075
• Weighted residual factors for all reflections included in the refinement: 0.0779
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No