Information card for entry 2243667

Structure parameters

• Common name: II
• Chemical name: <i>cis</i>-4-(4-Bromophenyl)-13-methyl-1,10-dioxacyclotridec-5-ene-2,9-dione
• Formula: C18 H21 Br O4
• Calculated formula: C18 H21 Br O4
• SMILES: Brc1ccc([C@H]2CC(=O)O[C@H](CCOC(=O)CC/C=C/2)C)cc1.Brc1ccc([C@@H]2CC(=O)O[C@@H](CCOC(=O)CC/C=C/2)C)cc1
• 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: 15.3128 ± 0.0003 Å
• b: 5.55594 ± 0.00011 Å
• c: 20.5689 ± 0.0004 Å
• α: 90°
• β: 95.7658 ± 0.0018°
• γ: 90°
• Cell volume: 1741.09 ± 0.06 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0273
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for significantly intense reflections: 0.0614
• Weighted residual factors for all reflections included in the refinement: 0.0616
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes