Information card for entry 4111507

Structure parameters

• Formula: C23 H37 N3 O5
• Calculated formula: C23 H37 N3 O5
• SMILES: O1[C@@H](CC)C=CCC[C@@]21[NH+]=C1N3[C@H](C2)CC[C@@H]3[C@@H]([C@@]2(O[C@@H](CCC2)C)N1)C(=O)[O-].OC
• Title of publication: Total Synthesis and Properties of the Crambescidin Core Zwitterionic Acid and Crambescidin 359
• Authors of publication: Zachary D. Aron; Larry E. Overman
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 3380 - 3390
• a: 9.4999 ± 0.0005 Å
• b: 12.044 ± 0.0006 Å
• c: 19.6947 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2253.4 ± 0.19 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.062
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0744
• Weighted residual factors for all reflections included in the refinement: 0.0852
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No