Information card for entry 4514168

Structure parameters

• Formula: C7 H10 O4
• Calculated formula: C7 H10 O4
• SMILES: O=C1O[C@@H]2[C@H](O1)CCC[C@H]2O.O=C1O[C@H]2[C@@H](O1)CCC[C@@H]2O
• Title of publication: Substrate-Triggered Stereoselective Preparation of Highly Substituted Organic Carbonates
• Authors of publication: Laserna, Victor; Martin, Eddy; Escudero-Adán, Eduardo C.; Kleij, Arjan W.
• Journal of publication: ACS Catalysis
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 8
• Pages of publication: 5478
• a: 8.3814 ± 0.0004 Å
• b: 7.0296 ± 0.0003 Å
• c: 12.3499 ± 0.0005 Å
• α: 90°
• β: 96.2862 ± 0.0012°
• γ: 90°
• Cell volume: 723.26 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.0425
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0999
• Weighted residual factors for all reflections included in the refinement: 0.1034
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No