Information card for entry 4517757

Structure parameters

• Formula: C14 H12 O6
• Calculated formula: C14 H12 O6
• SMILES: o1c(ccc1)[C@H]1[C@H]([C@H](c2occc2)[C@@H]1C(=O)O)C(=O)O
• 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: 8.2085 ± 0.0005 Å
• b: 8.3297 ± 0.0005 Å
• c: 10.3384 ± 0.0006 Å
• α: 73.144 ± 0.004°
• β: 68.207 ± 0.004°
• γ: 86.546 ± 0.004°
• Cell volume: 627.27 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.99 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0493
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1189
• Weighted residual factors for all reflections included in the refinement: 0.1247
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No