Information card for entry 1505675

Structure parameters

• Formula: C13 H14 O5
• Calculated formula: C13 H14 O5
• SMILES: [C@@H]1(C(=O)O[C@H](C(=O)O1)C)COCc1ccccc1
• Title of publication: Functional lactide monomers: methodology and polymerization.
• Authors of publication: Gerhardt, Warren W.; Noga, David E.; Hardcastle, Kenneth I.; García, Andrés J; Collard, David M.; Weck, Marcus
• Journal of publication: Biomacromolecules
• Year of publication: 2006
• Journal volume: 7
• Journal issue: 6
• Pages of publication: 1735 - 1742
• a: 8.9778 ± 0.0008 Å
• b: 5.9703 ± 0.0008 Å
• c: 12.6038 ± 0.0013 Å
• α: 90°
• β: 107.981 ± 0.005°
• γ: 90°
• Cell volume: 642.57 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0434
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0633
• Weighted residual factors for all reflections included in the refinement: 0.0659
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No