Information card for entry 1514726

Structure parameters

• Common name: 2-mercapto-1,3-di(ethoxycarbonyl)azulene
• Formula: C16 H16 O4 S
• Calculated formula: C16 H16 O4 S
• SMILES: CCOC(=O)c1cc(c2c1ccc(cc2)S)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: 10.8453 ± 0.0014 Å
• b: 12.173 ± 0.0015 Å
• c: 12.2364 ± 0.0015 Å
• α: 109.364 ± 0.002°
• β: 106.53 ± 0.003°
• γ: 98.626 ± 0.002°
• Cell volume: 1406.8 ± 0.3 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: 0.0811
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1235
• Weighted residual factors for all reflections included in the refinement: 0.1346
• Goodness-of-fit parameter for all reflections included in the refinement: 0.96
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No