Information card for entry 7218172

Structure parameters

• Formula: C7 H10 O5
• Calculated formula: C7 H10 O5
• SMILES: O1C[C@@H](O)[C@H]2OC[C@@H]([C@@H]12)C(=O)O
• Title of publication: Isohexide hydroxy esters: synthesis and application of a new class of biobased AB-type building blocks
• Authors of publication: Thiyagarajan, Shanmugam; Wu, Jing; Knoop, Rutger J.; Haveren, Jacco van; Lutz, Martin; ES, Daan van
• Journal of publication: RSC Adv.
• Year of publication: 2014
• a: 5.0392 ± 0.0002 Å
• b: 5.4022 ± 0.0002 Å
• c: 7.5864 ± 0.0003 Å
• α: 99.295 ± 0.003°
• β: 102.547 ± 0.002°
• γ: 102.956 ± 0.003°
• Cell volume: 191.601 ± 0.014 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.025
• Residual factor for significantly intense reflections: 0.0247
• Weighted residual factors for significantly intense reflections: 0.0642
• Weighted residual factors for all reflections included in the refinement: 0.0646
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No