Information card for entry 4033851

Structure parameters

• Formula: C17 H25 N O2
• Calculated formula: C17 H25 N O2
• SMILES: O[C@@H]1[C@]23[C@@H]4CCN(C)CCC[C@]52C(=O)[C@@H]4[C@@]3(C[C@H]5C1)C
• Title of publication: Phlegmadine A: A <i>Lycopodium</i> Alkaloid with a Unique Cyclobutane Ring from <i>Phlegmariurus phlegmaria</i>.
• Authors of publication: Zhang, Zhi-Jun; Wang, Chen; Wu, Xing-De; Huang, Yan; Zhou, Wen-Xia; Zhao, Qin-Shi
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 17
• Pages of publication: 11301 - 11305
• a: 7.4961 ± 0.0002 Å
• b: 7.4595 ± 0.0002 Å
• c: 13.2851 ± 0.0003 Å
• α: 90°
• β: 104.771 ± 0.001°
• γ: 90°
• Cell volume: 718.32 ± 0.03 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: 0.0326
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0854
• Weighted residual factors for all reflections included in the refinement: 0.0855
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No