Information card for entry 2211162

Structure parameters

• Common name: (1R,4R)-(+)-3-benzoylcamphor
• Chemical name: (+)-(1R,4R)-3-benzoyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
• Formula: C17 H20 O2
• Calculated formula: C17 H20 O2
• SMILES: O=C([C@@H]1C(=O)[C@@]2(CC[C@H]1C2(C)C)C)c1ccccc1
• Title of publication: The diketo form of (+)-(1<i>R</i>,4<i>R</i>)-3-benzoylcamphor
• Authors of publication: Seo, Jang Woo; Niemeyer, Mark
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: o4850 - o4852
• a: 9.124 ± 0.003 Å
• b: 12.398 ± 0.003 Å
• c: 12.472 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1410.8 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.06
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.11
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes