Information card for entry 4025817

Structure parameters

• Formula: C17 H20 N2 O2
• Calculated formula: C17 H20 N2 O2
• SMILES: O(C(=O)[C@@H]1N[C@@H](c2c3c(C1)c[nH]c3ccc2)C=C(C)C)C
• Title of publication: Total Synthesis of Clavicipitic Acid and Aurantioclavine: Stereochemistry of Clavicipitic Acid Revisited
• Authors of publication: Zhengren Xu; Weimin Hu; Qiang Liu; Lihe Zhang; Yanxing Jia
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 7626 - 7635
• a: 9.0258 ± 0.0018 Å
• b: 9.687 ± 0.002 Å
• c: 17.717 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1549 ± 0.6 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0701
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.0896
• Weighted residual factors for all reflections included in the refinement: 0.108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No