Information card for entry 7111954

Structure parameters

• Formula: C11.5 H11.5 N2 O2.5
• Calculated formula: C11.5 H11.5 N2 O2.5
• SMILES: O=C1N([C@@H]2[C@@](O)(c3c(N2)cccc3)C[C@H]1N1C=Nc2c(C1=O)cccc2)[C@H](C(=O)OC)C
• Title of publication: The four-step total synthesis of (‒)-chaetominine
• Authors of publication: Qi-Long Peng; Shi-Peng Luo; Xiao-Er Xia; Liang-Xian Liu; Pei-Qiang Huang
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 1986
• a: 10.6073 ± 0.0015 Å
• b: 10.6073 ± 0.0015 Å
• c: 35.206 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3430.5 ± 1.2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273.15 K
• Number of distinct elements: 4
• Space group number: 144
• Hermann-Mauguin space group symbol: P 31
• Hall space group symbol: P 31
• Residual factor for all reflections: 0.1316
• Residual factor for significantly intense reflections: 0.0973
• Weighted residual factors for significantly intense reflections: 0.2628
• Weighted residual factors for all reflections included in the refinement: 0.2887
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9916
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No