Information card for entry 7154391

Structure parameters

• Formula: C23 H24 O4
• Calculated formula: C23 H24 O4
• SMILES: O1C(=O)[C@@H](CC=CC[C@@H](C(=O)OCCC1)c1ccccc1)c1ccccc1
• Title of publication: Stereogenic α-carbons determine the shape and topology of [13]-macrodilactones.
• Authors of publication: Magpusao, Anniefer N.; Rutledge, Kelli; Mercado, Brandon Q.; Peczuh, Mark W.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 18
• Pages of publication: 5086 - 5089
• a: 5.5916 ± 0.0001 Å
• b: 11.9281 ± 0.0002 Å
• c: 15.3677 ± 0.0011 Å
• α: 70.326 ± 0.005°
• β: 80.097 ± 0.006°
• γ: 79.031 ± 0.006°
• Cell volume: 941.04 ± 0.08 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0317
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0735
• Weighted residual factors for all reflections included in the refinement: 0.0749
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No