Information card for entry 2010214

Structure parameters

• Formula: C12 H12 O4
• Calculated formula: C12 H12 O4
• SMILES: C[C@@H]1OC(=O)[C@@H](OC1=O)Cc1ccccc1
• Title of publication: Structural investigation of some lactides
• Authors of publication: Bolte, M.; Beck, H.; Nieger, M.; Egert, E.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 11
• Pages of publication: 1717 - 1721
• a: 5.995 ± 0.001 Å
• b: 9.08 ± 0.001 Å
• c: 20.379 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1109.3 ± 0.2 ų
• Cell temperature: 293 K
• Number of distinct elements: 3
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.045
• Goodness-of-fit parameter for significantly intense reflections: 0.99
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No