Information card for entry 7238072

Structure parameters

• Chemical name: (3R^*^,1'S^*^)-2-(1'-hydroxy-1',2'-dihydrobenzocyclobuten-1'-yl)-2,4-dimethyl- pentan-3-ol
• Formula: C15 H22 O2
• Calculated formula: C15 H22 O2
• Title of publication: Thermal reaction of diastereomeric benzocyclobutenols. Evidence for reversible opening of 1,2-dihydrobenzocyclobutenols to hydroxy-o-xylylenes
• Authors of publication: Kawata, Etsuya; Saito, Masaichi; Yoshioka, Michikazu
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2000
• Journal issue: 6
• Pages of publication: 1015
• a: 7.884 ± 0.0005 Å
• b: 12.514 ± 0.001 Å
• c: 14.297 ± 0.001 Å
• α: 90 ± 0°
• β: 90 ± 0°
• γ: 90 ± 0°
• Cell volume: 1410.55 ± 0.17 ų
• Cell temperature: 298 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for all reflections included in the refinement: 0.062
• Goodness-of-fit parameter for all reflections included in the refinement: 1.276
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No