Information card for entry 2006651

Structure parameters

• Common name: 1,8a-dihydroazulene
• Chemical name: 1-cyano,1-methoxycarbonyl-2-p-cyanophenyl-1,8a-dihydroazulene
• Formula: C20 H14 N2 O2
• Calculated formula: C20 H14 N2 O2
• SMILES: O=C(OC)[C@]1(C(=CC2=CC=CC=C[C@H]12)c1ccc(cc1)C#N)C#N.O=C(OC)[C@@]1(C(=CC2=CC=CC=C[C@@H]12)c1ccc(cc1)C#N)C#N
• Title of publication: 2-<i>p</i>-Cyanophenyl-1,8a-dihydroazulene-1,1-dicarbonitrile and Methyl 1-Cyano-2-<i>p</i>-cyanophenyl-1,8a-dihydroazulene-1-carboxylate
• Authors of publication: Kaftory, Menahem; Botoshansky, Mark; Daub, Jörg; Christian Fischer; Alexander Bross
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 11
• Pages of publication: 1665 - 1667
• a: 17.965 ± 0.002 Å
• b: 13.649 ± 0.002 Å
• c: 16.987 ± 0.002 Å
• α: 90°
• β: 129.514 ± 0.005°
• γ: 90°
• Cell volume: 3213.4 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0607
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for all reflections: 0.1192
• Weighted residual factors for significantly intense reflections: 0.1112
• Goodness-of-fit parameter for all reflections: 1.099
• Goodness-of-fit parameter for significantly intense reflections: 1.19
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No