Information card for entry 7151611

Structure parameters

• Common name: (E)-4-(11-azuleno(2,1-b)benzothiophenyl)-3-butene-2-one
• Chemical name: (E)-4-(11-azuleno[2,1-b]benzothiophenyl)-3-butene-2-one
• Formula: C20 H14 O S
• Calculated formula: C20 H14 O S
• SMILES: c12ccccc2c2c3cccccc3c(c2s1)/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: 10.2869 ± 0.0016 Å
• b: 6.7635 ± 0.0011 Å
• c: 11.4718 ± 0.0018 Å
• α: 90°
• β: 111.162 ± 0.003°
• γ: 90°
• Cell volume: 744.3 ± 0.2 ų
• Cell temperature: 289 ± 2 K
• Ambient diffraction temperature: 289 ± 2 K
• Number of distinct elements: 4
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0529
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.11
• Weighted residual factors for all reflections included in the refinement: 0.1173
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No