Information card for entry 2000649

Structure parameters

• Chemical name: cis,anti,cis-4b,5,6,6a,10b,10c-hexahydro-4b-hydroxybenzo[3,4]cyclobuta- [1,2a]biphenylene-4-carboxaldehyde
• Formula: C19 H16 O2
• Calculated formula: C19 H16 O2
• SMILES: O=Cc1cccc2c1[C@@]1(O)[C@@H]2CC[C@H]2[C@@H]1c1c2cccc1.O=Cc1cccc2c1[C@]1(O)[C@H]2CC[C@@H]2[C@H]1c1c2cccc1
• Title of publication: Structure and conformation of <i>cis</i>,<i>anti</i>,<i>cis</i>-4b,4c,8b,9,10,10a-hexahydro-4b-hydroxybenzo[3,4]cyclobuta[1,2-<i>a</i>]biphenylene-4-carbaldehyde
• Authors of publication: Ianelli, S.; Nardelli, M.; Belletti, D.; Jamart-Grégoire, B.; Zouaoui, M. A.; Caubère, P.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1992
• Journal volume: 48
• Journal issue: 9
• Pages of publication: 1730 - 1733
• a: 13.737 ± 0.002 Å
• b: 6.9879 ± 0.0005 Å
• c: 15.124 ± 0.005 Å
• α: 90°
• β: 94.37 ± 0.01°
• γ: 90°
• Cell volume: 1447.6 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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 significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.0468
• Goodness-of-fit parameter for significantly intense reflections: 0.7321
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα~1~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No