Information card for entry 4022631

Structure parameters

• Common name: gamma-lactones
• Formula: C14 H16 O4
• Calculated formula: C14 H16 O4
• SMILES: O1C(=O)[C@H](C[C@H]1c1ccccc1)[C@@H](C(=O)OC)C.O1C(=O)[C@@H](C[C@@H]1c1ccccc1)[C@H](C(=O)OC)C
• Title of publication: Facile Chemo-, Regio-, and Diastereoselective Approach to cis-3,5-Disubstituted γ-Butyrolactones and Fused γ-Butyrolactones
• Authors of publication: Md. Merajuddin Baag; Vedavati G. Puranik; Narshinha P. Argade
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 1009 - 1012
• a: 8.4006 ± 0.0006 Å
• b: 16.4634 ± 0.0012 Å
• c: 10.1115 ± 0.0008 Å
• α: 90°
• β: 113.356 ± 0.001°
• γ: 90°
• Cell volume: 1283.86 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1158
• Residual factor for significantly intense reflections: 0.0672
• Weighted residual factors for significantly intense reflections: 0.1493
• Weighted residual factors for all reflections included in the refinement: 0.1711
• Goodness-of-fit parameter for all reflections included in the refinement: 0.924
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No