Information card for entry 2001550

Structure parameters

• Chemical name: 13-spiro-2'-[1,3]dioxolanetricyclo[6.5.0.0^2,7^]tridec-6-ene
• Formula: C16 H24 O3
• Calculated formula: C16 H24 O3
• SMILES: O[C@@]12[C@H](CCCCC32OCCCO3)C2=CCCC[C@@H]12.O[C@]12[C@@H](CCCCC32OCCCO3)C2=CCCC[C@H]12
• Title of publication: Synthesis and structure of strained polycyclic cyclobutane-containing derivatives
• Authors of publication: Ianelli, S.; Nardelli, M.; Belletti, D.; Jamart-Grégoire, B.; Brosse, N.; Caubère, P.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1993
• Journal volume: 49
• Journal issue: 7
• Pages of publication: 1388 - 1392
• a: 8.394 ± 0.001 Å
• b: 14.26 ± 0.002 Å
• c: 12.007 ± 0.001 Å
• α: 90°
• β: 91.79 ± 0.01°
• γ: 90°
• Cell volume: 1436.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 3
• 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: 0.1092
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for all reflections: 0.2305
• Weighted residual factors for significantly intense reflections: 0.1635
• Goodness-of-fit parameter for all reflections: 0.883
• Goodness-of-fit parameter for significantly intense reflections: 1.064
• Diffraction radiation wavelength: 1.54056 Å
• Diffraction radiation type: CuKα~1~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No