Information card for entry 7228114

Structure parameters

• Formula: C29 H44 O3
• Calculated formula: C29 H44 O3
• SMILES: O1C2=C([C@@H](C[C@@]31[C@H]1[C@]4([C@@H]1[C@H](C(C)C)CC[C@H]4C)CC3)C(C)C)C(=O)C(C(=O)C2(C)C)(C)C.O1C2=C([C@H](C[C@]31[C@@H]1[C@@]4([C@H]1[C@@H](C(C)C)CC[C@@H]4C)CC3)C(C)C)C(=O)C(C(=O)C2(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: 9.7468 ± 0.0007 Å
• b: 10.0413 ± 0.0009 Å
• c: 14.7257 ± 0.0009 Å
• α: 107.318 ± 0.007°
• β: 95.676 ± 0.006°
• γ: 104.09 ± 0.007°
• Cell volume: 1311.43 ± 0.19 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0985
• Residual factor for significantly intense reflections: 0.0774
• Weighted residual factors for significantly intense reflections: 0.2304
• Weighted residual factors for all reflections included in the refinement: 0.2426
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No