Information card for entry 2243666

Structure parameters

• Common name: I
• Chemical name: <i>trans</i>-4,8-Dimethyl-1,10-dioxacyclotridec-5-ene-2,9-dione
• Formula: C13 H20 O4
• Calculated formula: C13 H20 O4
• SMILES: O1C(=O)C[C@@H](/C=C/[C@H](CC(=O)OCCC1)C)C.O1C(=O)C[C@H](/C=C/[C@@H](CC(=O)OCCC1)C)C
• 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: 8.0547 ± 0.0006 Å
• b: 18.7875 ± 0.0014 Å
• c: 8.966 ± 0.0007 Å
• α: 90°
• β: 102.53 ± 0.006°
• γ: 90°
• Cell volume: 1324.49 ± 0.18 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1009
• Residual factor for significantly intense reflections: 0.0845
• Weighted residual factors for significantly intense reflections: 0.216
• Weighted residual factors for all reflections included in the refinement: 0.2303
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes