Information card for entry 1559507

Structure parameters

• Formula: C26 H32 O5
• Calculated formula: C26 H32 O5
• SMILES: O1[C@H]([C@@]2([C@@]3([C@H](C(C)(C)C(=O)CC3)CC2)C)C)Cc2c1c1c(oc2=O)cc(OC)cc1C
• Title of publication: Penisarins A and B, Sesquiterpene Coumarins Isolated from an Endophytic <i>Penicillium</i> sp.
• Authors of publication: Li, Wei; Shao, Ya-Ting; Yin, Tian-Peng; Yan, Hui; Shen, Bao-Chun; Li, Yuan-Yi; Xie, Hui-Ding; Sun, Zhong-Wen; Ma, Yu-Lu
• Journal of publication: Journal of natural products
• Year of publication: 2020
• Journal volume: 83
• Journal issue: 11
• Pages of publication: 3471 - 3475
• a: 28.0904 ± 0.0007 Å
• b: 6.9424 ± 0.0002 Å
• c: 11.1265 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2169.83 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.038
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0922
• Weighted residual factors for all reflections included in the refinement: 0.0944
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No