Information card for entry 2007989

Structure parameters

• Chemical name: 3-(1'-hydroxy-4'-isopropyl-2',2'-dimethyl-1',2' -dihydrobenzocyclobuten-1'-yl)-3-mrthyl-2 -butanone ethylene acetal
• Formula: C20 H30 O3
• Calculated formula: C20 H30 O3
• SMILES: CC(c1ccc2c(c1)C([C@]2(O)C(C1(C)OCCO1)(C)C)(C)C)C
• Title of publication: Highly Strained C—C Bonds: 3-(1'-Hydroxy-4'-isopropyl-2',2'-dimethyl-1',2'-dihydrobenzocyclobuten-1'-yl)-3-methyl-2-butanone Ethylene Acetal, (I), and (3<i>S</i>^*^,1'<i>S</i>^*^)-3-Acetoxy-2-(1'-hydroxy-1',2'-dihydrobenzocyclobuten-1'-yl)-2-methylpentane, (II)
• Authors of publication: Iida, Katsumi; Kawata, Etsuya; Komada, Kaori; Saito, Masaichi; Kumakura, Shigekazu; Yoshioka, Michikazu
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 12
• Pages of publication: 1938 - 1941
• a: 9.069 ± 0.005 Å
• b: 9.595 ± 0.003 Å
• c: 21.624 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1881.7 ± 1.3 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: 0.068
• Weighted residual factors for all reflections included in the refinement: 0.071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.32
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No