Information card for entry 1514727

Structure parameters

• Common name: 2,6-dichloro-1,3-diethoxycarbonylazulene
• Formula: C16 H14 Cl2 O4
• Calculated formula: C16 H14 Cl2 O4
• SMILES: Clc1c(c2ccc(Cl)ccc2c1C(=O)OCC)C(=O)OCC
• Title of publication: The 2,6-dimercaptoazulene motif: efficient synthesis and completely regioselective metallation of its 6-mercapto terminus
• Authors of publication: Scheetz, Kolbe J.; Spaeth, Andrew D.; Vorushilov, Alexander S.; Powell, Douglas R.; Day, Victor W.; Barybin, Mikhail V.
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 11
• Pages of publication: 4267
• a: 3.9099 ± 0.0011 Å
• b: 13.413 ± 0.004 Å
• c: 14.207 ± 0.004 Å
• α: 82.606 ± 0.005°
• β: 86.888 ± 0.006°
• γ: 82.453 ± 0.006°
• Cell volume: 731.9 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0933
• Residual factor for significantly intense reflections: 0.07
• Weighted residual factors for significantly intense reflections: 0.1702
• Weighted residual factors for all reflections included in the refinement: 0.1876
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No