Information card for entry 4023304

Structure parameters

• Formula: C20 H26 N2 O5
• Calculated formula: C20 H26 N2 O5
• SMILES: N1(CCC[C@@H]1C=C(NC(=O)c1ccccc1)C(=O)OC)C(=O)OC(C)(C)C
• 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: 9.8901 ± 0.001 Å
• b: 10.1942 ± 0.001 Å
• c: 19.957 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2012.1 ± 0.3 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163 ± 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: 0.0363
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0757
• Weighted residual factors for all reflections included in the refinement: 0.0798
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No