Information card for entry 4023303

Structure parameters

• Formula: C30 H44 N2 O8
• Calculated formula: C30 H44 N2 O8
• SMILES: O1[C@H](N([C@@H](C1)[C@H](O)[C@@]1(N([C@H](CC1)C=C(C)C)C(=O)OC(C)(C)C)C(=O)OC)C(=O)OC(C)(C)C)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: 6.5795 ± 0.0006 Å
• b: 17.0246 ± 0.0014 Å
• c: 27.565 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3087.6 ± 0.5 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: 0.0518
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0708
• Weighted residual factors for all reflections included in the refinement: 0.0783
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No