Information card for entry 4033852

Structure parameters

• Formula: C17 H27 N O4
• Calculated formula: C17 H27 N O4
• SMILES: O=C1C(=C(C)C[C@@H]2[C@@]31CCCN(C)CCC=C3[C@@H](O)C2)O.O
• 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: 13.2222 ± 0.0003 Å
• b: 14.2829 ± 0.0004 Å
• c: 17.1194 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3233.02 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0286
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0754
• Weighted residual factors for all reflections included in the refinement: 0.0755
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No