Information card for entry 7159181

Structure parameters

• Formula: C27 H33 N3 O5
• Calculated formula: C27 H33 N3 O5
• SMILES: O[C@H]1[C@]2(O)N(C(=O)[C@H]3N(C2=O)CCC3)[C@H](c2[nH]c3cc(OC)ccc3c2CC=C(C)C)[C@H]1C(=C)C
• Title of publication: An indole diketopiperazine alkaloid and a bisabolane sesquiterpenoid with unprecedented skeletons from <i>Aspergillus fumigatus</i>.
• Authors of publication: Jiang, Yaqin; Chen, Chunmei; Zhu, Hucheng; Li, Qin; Mao, Lina; Liao, Hong; Nan, Yiyang; Wang, Zhiping; Zhou, Hongjian; Zhou, Qun; Zhang, Yonghui
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 10
• Pages of publication: 2236 - 2242
• a: 13.57868 ± 0.00007 Å
• b: 5.12531 ± 0.00003 Å
• c: 17.35284 ± 0.00009 Å
• α: 90°
• β: 97.9746 ± 0.0005°
• γ: 90°
• Cell volume: 1195.99 ± 0.011 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0272
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for significantly intense reflections: 0.0713
• Weighted residual factors for all reflections included in the refinement: 0.0714
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No