Information card for entry 2209543

Structure parameters

• Chemical name: 1,2-Dihydroenzocyclobutene-4-carboxylic acid
• Formula: C9 H8 O2
• Calculated formula: C9 H8 O2
• SMILES: OC(=O)c1ccc2CCc2c1
• Title of publication: 1,2-Dihydrobenzocyclobutene-4-carboxylic acid
• Authors of publication: Feng, Zhi-Qiang; Xu, Bin; Cheng, Wei; Wang, Jin-Tang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 7
• Pages of publication: o2646 - o2647
• a: 7.233 ± 0.002 Å
• b: 5.886 ± 0.003 Å
• c: 17.682 ± 0.004 Å
• α: 90°
• β: 98.26 ± 0.02°
• γ: 90°
• Cell volume: 745 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1529
• Residual factor for significantly intense reflections: 0.0648
• Weighted residual factors for significantly intense reflections: 0.1362
• Weighted residual factors for all reflections included in the refinement: 0.1781
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes