Information card for entry 4111037

Structure parameters

• Formula: C20 H28 N O5
• Calculated formula: C20 H28 N O5
• SMILES: O[C@H]([C@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)C)C(=C\C)\C.CCO
• Title of publication: Structure Assignment of Lagunapyrone B by Fluorous Mixture Synthesis of Four Candidate Stereoisomers
• Authors of publication: Fanglong Yang; Jeffery J. Newsome; Dennis P. Curran
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 14200 - 14205
• a: 10.7705 ± 0.0006 Å
• b: 8.6569 ± 0.0005 Å
• c: 11.6622 ± 0.0007 Å
• α: 90°
• β: 110.724 ± 0.001°
• γ: 90°
• Cell volume: 1017.02 ± 0.1 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1055
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.1331
• Weighted residual factors for all reflections included in the refinement: 0.1504
• Goodness-of-fit parameter for all reflections included in the refinement: 0.941
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No