Information card for entry 1552632

Structure parameters

• Formula: C18 H18 O8
• Calculated formula: C18 H18 O8
• SMILES: O=C1C[C@]2(O[C@@]3(O[C@@]42c2cc(OC)cc(O)c2C(=O)O[C@@H]4[C@@]1(O)C3)C)C.O=C1C[C@@]2(O[C@]3(O[C@]42c2cc(OC)cc(O)c2C(=O)O[C@H]4[C@]1(O)C3)C)C
• Title of publication: (+)- and (-)-Alternarilactone A: Enantiomers with a Diepoxy-Cage-like Scaffold from an Endophytic Alternaria sp.
• Authors of publication: Tang, Jian-Wei; Xu, Hou-Chao; Wang, Wei-Guang; Hu, Kun; Zhou, Yuan-Fei; Chen, Rong; Li, Xiao-Nian; Du, Xue; Sun, Han-Dong; Puno, Pema-Tenzin
• Journal of publication: Journal of natural products
• Year of publication: 2019
• Journal volume: 82
• Journal issue: 4
• Pages of publication: 735 - 740
• a: 9.517 ± 0.0002 Å
• b: 12.0217 ± 0.0003 Å
• c: 13.7694 ± 0.0003 Å
• α: 90°
• β: 97.5 ± 0.001°
• γ: 90°
• Cell volume: 1561.89 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0893
• Residual factor for significantly intense reflections: 0.0875
• Weighted residual factors for significantly intense reflections: 0.2746
• Weighted residual factors for all reflections included in the refinement: 0.2835
• Goodness-of-fit parameter for all reflections included in the refinement: 1.407
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No