Information card for entry 1503095

Structure parameters

• Formula: C18 H20 O2
• Calculated formula: C18 H20 O2
• SMILES: O1[C@]23[C@@H]4[C@H]5CC[C@@H]([C@@H]4[C@]46O[C@@H]7[C@H]8CC[C@H]([C@@H]3[C@@H]48)[C@H]67)[C@@H]2[C@@H]15
• 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: 23.8832 ± 0.0002 Å
• b: 23.8832 ± 0.0002 Å
• c: 6.3231 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3123.53 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0492
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1566
• Weighted residual factors for all reflections included in the refinement: 0.1683
• Goodness-of-fit parameter for all reflections included in the refinement: 1.359
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No