Information card for entry 1543035

Structure parameters

• Formula: C30 H35 N3 O2
• Calculated formula: C30 H35 N3 O2
• SMILES: O[C@@H](C)[C@]12O[C@H]3[C@@H](n4c(ccc4C=C2)C)[C@@H]1c1n(c(c(c1)[C@H]1C=Cc2n([C@@H]1C)c(cc2)C)C)[C@@H]3C
• Title of publication: Curindolizine, an Anti-Inflammatory Agent Assembled via Michael Addition of Pyrrole Alkaloids Inside Fungal Cells.
• Authors of publication: Han, Wen Bo; Zhang, Ai Hua; Deng, Xin Zhao; Lei, Xinxiang; Tan, Ren Xiang
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 8
• Pages of publication: 1816 - 1819
• a: 7.2253 ± 0.0001 Å
• b: 13.6771 ± 0.0003 Å
• c: 12.9015 ± 0.0002 Å
• α: 90°
• β: 103.485 ± 0.001°
• γ: 90°
• Cell volume: 1239.79 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0367
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0957
• Weighted residual factors for all reflections included in the refinement: 0.0965
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No