Information card for entry 1503100

Structure parameters

• Formula: C18 H21 Cl O2
• Calculated formula: C18 H21 Cl O2
• SMILES: Cl[C@H]1[C@H]2[C@H]3[C@]4(O)[C@H]5[C@H]6C=C[C@H](C6)C[C@@H]5C(=O)[C@H]([C@H]3CC2)[C@H]14.Cl[C@@H]1[C@@H]2[C@@H]3[C@@]4(O)[C@@H]5[C@@H]6C=C[C@@H](C6)C[C@H]5C(=O)[C@@H]([C@@H]3CC2)[C@@H]14
• 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: 18.9939 ± 0.0003 Å
• b: 7.0672 ± 0.0001 Å
• c: 21.2043 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2846.33 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0325
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0895
• Weighted residual factors for all reflections included in the refinement: 0.0909
• Goodness-of-fit parameter for all reflections included in the refinement: 0.91
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No