Information card for entry 2007990

Structure parameters

• Chemical name: (3S^*^,1'3S^*^)-3-acetoxy-2-(1'-hydroxy-1',2' -dihydrobenzocyclobuten-1'-yl)-2-methylpentane
• Formula: C16 H22 O3
• Calculated formula: C16 H22 O3
• SMILES: O[C@@]1(c2c(cccc2)C1)C(C)(C)[C@@H](OC(=O)C)CC.O[C@]1(c2c(cccc2)C1)C(C)(C)[C@H](OC(=O)C)CC
• 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: 7.5 ± 0.002 Å
• b: 8.505 ± 0.002 Å
• c: 11.852 ± 0.005 Å
• α: 85.22 ± 0.07°
• β: 88.89 ± 0.07°
• γ: 77.23 ± 0.03°
• Cell volume: 734.7 ± 0.4 ų
• Cell temperature: 298 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for all reflections included in the refinement: 0.07
• Goodness-of-fit parameter for all reflections included in the refinement: 1.612
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No