Information card for entry 2243668

Structure parameters

• Common name: III
• Chemical name: <i>trans</i>-11-Methyl-4-phenyl-1,10-dioxacyclotridec-5-ene-2,9-dione
• Formula: C18 H22 O4
• Calculated formula: C18 H22 O4
• SMILES: O1C(=O)C[C@@H](/C=C/CCC(=O)O[C@H](CC1)C)c1ccccc1.O1C(=O)C[C@H](/C=C/CCC(=O)O[C@@H](CC1)C)c1ccccc1
• Title of publication: Structures of three disubstituted [13]-macrodilactones reveal effects of substitution on macrocycle conformation
• Authors of publication: Rutledge, Kelli M.; Griesbach, Caleb; Mercado, Brandon Q.; Peczuh, Mark W.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 10
• Pages of publication: 1617 - 1623
• a: 11.2952 ± 0.0008 Å
• b: 20.9595 ± 0.0015 Å
• c: 6.684 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1582.4 ± 0.2 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0545
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1228
• Weighted residual factors for all reflections included in the refinement: 0.1276
• Goodness-of-fit parameter for all reflections included in the refinement: 1.149
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes