Information card for entry 2234555

Structure parameters

• Chemical name: 5-Benzoyl-13-bromo-4-hydroxy[2.2]paracyclophane
• Formula: C23 H19 Br O2
• Calculated formula: C23 H19 Br O2
• SMILES: O=C(c1c2CCc3ccc(CCc(c1O)cc2)c(c3)Br)c1ccccc1
• Title of publication: 5-Benzoyl-13-bromo-4-hydroxy[2.2]paracyclophane
• Authors of publication: Ma, Kelin; Duan, Wenzeng; He, Fuyan; Ma, Yudao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: o1380
• a: 12.525 ± 0.0018 Å
• b: 7.8885 ± 0.0012 Å
• c: 19.143 ± 0.003 Å
• α: 90°
• β: 106.812 ± 0.003°
• γ: 90°
• Cell volume: 1810.6 ± 0.5 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• 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: 0.0752
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1267
• Weighted residual factors for all reflections included in the refinement: 0.1465
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes