Information card for entry 7111953

Structure parameters

• Formula: C22 H18 N4 O4
• Calculated formula: C22 H19 N4 O4
• SMILES: N12C(=O)[C@H](n3c(=O)c4ccccc4nc3)C[C@]3(O)c4c(cccc4)N(C(=O)[C@@H]1C)[C@H]23
• 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: 7.5547 ± 0.0012 Å
• b: 15.716 ± 0.003 Å
• c: 15.716 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1866 ± 0.5 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0422
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.1146
• Weighted residual factors for all reflections included in the refinement: 0.1173
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No