Information card for entry 2005344

Structure parameters

• Chemical name: rel-(1S, 4R, 7R, 9S)-tetracyclo[5.4.1.0^4,12^.0^9,12^]dodec-10- enylacetic acid
• Formula: C14 H18 O2
• Calculated formula: C14 H18 O2
• SMILES: O=C(O)C[C@@]12CC[C@H]3CC[C@@H]4C[C@@H](C=C1)[C@]234.O=C(O)C[C@]12CC[C@@H]3CC[C@H]4C[C@H](C=C1)[C@@]234
• Title of publication: A Substituted <i>cis</i>,<i>trans</i>,<i>cis</i>,<i>cis</i>-[4.5.5.5]Fenestrene
• Authors of publication: Wang, J.; Thommen, M.; Keese, R.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 9
• Pages of publication: 2311 - 2313
• a: 5.618 ± 0.004 Å
• b: 7.995 ± 0.004 Å
• c: 13.428 ± 0.006 Å
• α: 77.85 ± 0.04°
• β: 85.55 ± 0.06°
• γ: 80.46 ± 0.04°
• Cell volume: 580.9 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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 all reflections: 0.0639
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for all reflections: 0.1181
• Weighted residual factors for significantly intense reflections: 0.1029
• Goodness-of-fit parameter for all reflections: 1.029
• Goodness-of-fit parameter for significantly intense reflections: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No