Information card for entry 4517756

Structure parameters

• Formula: C18 H20 O6
• Calculated formula: C18 H20 O6
• SMILES: O(CC)C(=O)[C@@H]1[C@H]([C@@H](C(=O)OCC)[C@@H]1c1occc1)c1occc1
• Title of publication: Renewable Cyclobutane-1,3-dicarboxylic Acid (CBDA) Building Block Synthesized from Furfural via Photocyclization
• Authors of publication: Wang, Zhihan; Scheuring, Mark; Mabin, Micah; Shahni, Rahul; Wang, Zijun D.; Ugrinov, Angel; Butz, Jonathan; Chu, Qianli R.
• Journal of publication: ACS Sustainable Chemistry & Engineering
• Year of publication: 2020
• a: 9.7398 ± 0.0004 Å
• b: 8.1494 ± 0.0003 Å
• c: 21.0519 ± 0.0009 Å
• α: 90°
• β: 90.893 ± 0.002°
• γ: 90°
• Cell volume: 1670.76 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.01 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0426
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.1015
• Weighted residual factors for all reflections included in the refinement: 0.1126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No