Information card for entry 4119223

Structure parameters

• Formula: C5 H8 O3
• Calculated formula: C5 H8 O3
• SMILES: C1(=O)O[C@H]([C@H](C)O1)C.C1(=O)O[C@@H]([C@@H](C)O1)C
• Title of publication: A Powerful Aluminum Catalyst for the Synthesis of Highly Functional Organic Carbonates
• Authors of publication: Christopher J. Whiteoak; Nicola Kielland; Victor Laserna; Eduardo C. Escudero-Adán; Eddy Martin; Arjan W. Kleij
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 1228 - 1231
• a: 11.3212 ± 0.0009 Å
• b: 6.8505 ± 0.0005 Å
• c: 7.3164 ± 0.0005 Å
• α: 90°
• β: 100.658 ± 0.002°
• γ: 90°
• Cell volume: 557.64 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0366
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0972
• Weighted residual factors for all reflections included in the refinement: 0.1003
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No