Information card for entry 7111955

Structure parameters

• Formula: C22 H18 N4 O4
• Calculated formula: C22 H20 N4 O5
• SMILES: c1cc2c(cc1)[C@]1([C@H]3N2C(=O)[C@@H](N3C(=O)[C@@H](n2c(=O)c3c(nc2)cccc3)C1)C)O.O
• 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: 27.1139 ± 0.0017 Å
• b: 8.5424 ± 0.0005 Å
• c: 8.8326 ± 0.0006 Å
• α: 90°
• β: 95.562 ± 0.006°
• γ: 90°
• Cell volume: 2036.2 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.1265
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.0589
• Weighted residual factors for all reflections included in the refinement: 0.0688
• Goodness-of-fit parameter for all reflections included in the refinement: 0.767
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No