Information card for entry 7122703

Structure parameters

• Common name: CBDA-4 or β-truxinic acid
• Chemical name: (1R,2S,3R,4S)-rel-3,4-diphenyl-cyclobutane-1,2- dicarboxylic acid
• Formula: C18 H16 O4
• Calculated formula: C18 H16 O4
• Title of publication: Scalable preparation and property investigation of a cis-cyclobutane-1,2-dicarboxylic acid from β-trans-cinnamic acid
• Authors of publication: Amjaour, Houssein; Wang, Zhihan; Mabin, Micah; Puttkammer, Jenna; Busch, Sullivan; Chu, Qianli R.
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 16.2829 ± 0.0011 Å
• b: 5.5494 ± 0.0003 Å
• c: 16.4604 ± 0.001 Å
• α: 90°
• β: 113.418 ± 0.004°
• γ: 90°
• Cell volume: 1364.85 ± 0.15 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0362
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.1284
• Weighted residual factors for all reflections included in the refinement: 0.1395
• Goodness-of-fit parameter for all reflections included in the refinement: 1.216
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No