Information card for entry 4023305

Structure parameters

• Formula: C14 H16 N2 O2
• Calculated formula: C14 H16 N2 O2
• SMILES: O=C1N2[C@H](CCC2)C[C@@H]1NC(=O)c1ccccc1
• Title of publication: Stereocontrolled Total Synthesis of (-)-Kaitocephalin
• Authors of publication: Rishi G. Vaswani; A. Richard Chamberlin
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 1661 - 1681
• a: 9.5277 ± 0.0008 Å
• b: 10.5566 ± 0.0009 Å
• c: 12.3874 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1245.93 ± 0.18 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163 ± 2 K
• Number of distinct elements: 4
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0358
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0821
• Weighted residual factors for all reflections included in the refinement: 0.0861
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No