Information card for entry 1503099

Structure parameters

• Common name: test
• Chemical name: test
• Formula: C18 H21 Cl O2
• Calculated formula: C18 H21 Cl O2
• SMILES: Cl[C@@H]1[C@H]2[C@H]3[C@H]4CC[C@@H]1[C@H]4[C@]2(O)[C@@H]1[C@H](C3=O)[C@@H]2C=C[C@H]1CC2.Cl[C@H]1[C@@H]2[C@@H]3[C@@H]4CC[C@H]1[C@@H]4[C@@]2(O)[C@H]1[C@@H](C3=O)[C@H]2C=C[C@@H]1CC2
• 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: 19.5539 ± 0.0005 Å
• b: 6.3547 ± 0.0002 Å
• c: 12.0615 ± 0.0003 Å
• α: 90°
• β: 100.778 ± 0.002°
• γ: 90°
• Cell volume: 1472.31 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.1244
• Residual factor for significantly intense reflections: 0.0689
• Weighted residual factors for significantly intense reflections: 0.1644
• Weighted residual factors for all reflections included in the refinement: 0.2094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No