Information card for entry 1503097

Structure parameters

• Common name: none
• Chemical name: R(S)-2-chlorotetracyclo[7.2.1.0^3,8^.0^4,12^]dodecan-4-ol
• Formula: C12 H17 Cl O
• Calculated formula: C12 H17 Cl O
• SMILES: Cl[C@@H]1[C@H]2CC[C@@H]3[C@H]2[C@@]2(O)CCC[C@@H]3[C@@H]12
• Title of publication: Strained to the limit: when a cyclobutyl moiety becomes a thermodynamic sink in a protolytic ring-opening of photogenerated oxetanes.
• Authors of publication: Valiulin, Roman A.; Arisco, Teresa M.; Kutateladze, Andrei G.
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 15
• Pages of publication: 3398 - 3401
• a: 22.0572 ± 0.0003 Å
• b: 22.0572 ± 0.0003 Å
• c: 11.2664 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4746.97 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0291
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for significantly intense reflections: 0.1395
• Weighted residual factors for all reflections included in the refinement: 0.1505
• Goodness-of-fit parameter for all reflections included in the refinement: 0.712
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No