Information card for entry 2213581

Structure parameters

• Chemical name: (1R*,2R*,2'S*,4S*)-2'-methoxy-3-oxo-2'- phenylspiro(bicyclo[2.2.1]heptane-2,1'-cyclopropane)
• Formula: C16 H18 O2
• Calculated formula: C16 H18 O2
• SMILES: C1[C@H]2[C@@]3(C(=O)[C@@H](C1)C2)[C@@](OC)(c1ccccc1)C3.C1[C@@H]2[C@]3(C(=O)[C@H](C1)C2)[C@](OC)(c1ccccc1)C3
• Title of publication: (1<i>R</i><i>S</i>,2<i>R</i><i>S</i>,2'<i>S</i><i>R</i>,4<i>S</i><i>R</i>)-2'-Methoxy-2'-phenylspiro[bicyclo[2.2.1]heptane-2,1'-cyclopropan]-3-one
• Authors of publication: Laura Torre-Fernández; Santiago García-Granda; Hugo Fanlo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2111 - o2112
• a: 9.4822 ± 0.0001 Å
• b: 20.6081 ± 0.0003 Å
• c: 6.9712 ± 0.0001 Å
• α: 90°
• β: 109.246 ± 0.001°
• γ: 90°
• Cell volume: 1286.11 ± 0.03 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0465
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1168
• Weighted residual factors for all reflections included in the refinement: 0.1201
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes