Information card for entry 1503096

Structure parameters

• Common name: 1,3-chlorohydrine
• Chemical name: 10-chlorotetracyclo[5.3.1.1^9,11^.0^1,6^]dodecan-12-ol
• Formula: C12 H17 Cl O
• Calculated formula: C12 H17 Cl O
• SMILES: Cl[C@@H]1[C@H]2C[C@H]3[C@@H]4CCCC[C@@]14[C@H]3[C@H]2O.Cl[C@H]1[C@@H]2C[C@@H]3[C@H]4CCCC[C@]14[C@@H]3[C@@H]2O
• 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: 10.9259 ± 0.0015 Å
• b: 11.4009 ± 0.0016 Å
• c: 14.825 ± 0.003 Å
• α: 100.201 ± 0.008°
• β: 96.264 ± 0.008°
• γ: 115.471 ± 0.005°
• Cell volume: 1604.8 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1013
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0939
• Weighted residual factors for all reflections included in the refinement: 0.1119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No