Information card for entry 1542383

Structure parameters

• Formula: C62 H71 Cl3 O8
• Calculated formula: C62 H71 Cl3 O8
• SMILES: ClC(Cl)Cl.O1c2c(c(O)c(c(O)c2C(=O)C[C@H]1c1ccccc1)[C@H](c1c(O)c(c2O[C@]3([C@@H](CCC(=C)[C@@H]4[C@@H](CC3)C(C4)(C)C)[C@H]3[C@H]4[C@@](Oc1c23)(C)CC[C@@H]1[C@@H](C(=C)CC4)CC1(C)C)C)C=O)c1ccccc1)C
• Title of publication: Guajavadimer A, a Dimeric Caryophyllene-Derived Meroterpenoid with a New Carbon Skeleton from the Leaves of Psidium guajava.
• Authors of publication: Li, Chuang-Jun; Ma, Jie; Sun, Hua; Zhang, Dan; Zhang, Dong-Ming
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 2
• Pages of publication: 168 - 171
• a: 10.3434 ± 0.0004 Å
• b: 17.047 ± 0.0008 Å
• c: 30.5673 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5389.7 ± 0.4 ų
• Cell temperature: 100.9 K
• Ambient diffraction temperature: 100.9 K
• Number of distinct elements: 4
• 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: 0.0512
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1283
• Weighted residual factors for all reflections included in the refinement: 0.1314
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No