Information card for entry 7151612

Structure parameters

• Common name: (E)-4-(11-azuleno(1,2-b)benzothiophenyl)-3-butene-2-one
• Chemical name: (E)-4-(11-azuleno[1,2-b]benzothiophenyl)-3-butene-2-one
• Formula: C20 H14 O S
• Calculated formula: C20 H14 O S
• SMILES: c12ccccc1c1c(c3cccccc3c1s2)/C=C/C(=O)C
• Title of publication: An efficient novel synthesis of beta-(azuleno[1,2-b]benzothienyl)- and beta-(azuleno[2,1-b]benzothienyl)-alpha,beta-unsaturated ketones by the tropylium ion-mediated intramolecular furan ring-opening reaction and X-ray investigation of methyl ketone derivative
• Authors of publication: Yamamura, Kimiaki; Houda, Yuuko; Hashimoto, Masao; Kimura, Takatomo; Kamezawa, Makoto; Otani, Takehiko
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2004
• Journal volume: 2
• Journal issue: 9
• Pages of publication: 1413 - 1418
• a: 18.905 ± 0.003 Å
• b: 4.7718 ± 0.0007 Å
• c: 33.799 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3049 ± 0.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.1765
• Residual factor for significantly intense reflections: 0.0827
• Weighted residual factors for significantly intense reflections: 0.1934
• Weighted residual factors for all reflections included in the refinement: 0.2379
• Goodness-of-fit parameter for all reflections included in the refinement: 0.917
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No