Information card for entry 2240463

Structure parameters

• Chemical name: Diethyl 2-amino-6-[(thiophen-3-yl)ethynyl]azulene-1,3-dicarboxylate
• Formula: C22 H19 N O4 S
• Calculated formula: C22 H19 N O4 S
• SMILES: s1ccc(C#Cc2ccc3c(c(c(N)c3C(=O)OCC)C(=O)OCC)cc2)c1
• Title of publication: Crystal structure of diethyl 2-amino-6-[(thiophen-3-yl)ethynyl]azulene-1,3-dicarboxylate
• Authors of publication: Förster, Sebastian; Seichter, Wilhelm; Weber, Edwin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 3
• Pages of publication: o212 - o213
• a: 22.2429 ± 0.0005 Å
• b: 5.5039 ± 0.0001 Å
• c: 32.834 ± 0.0008 Å
• α: 90°
• β: 102.914 ± 0.001°
• γ: 90°
• Cell volume: 3917.96 ± 0.15 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.1003
• Residual factor for significantly intense reflections: 0.0666
• Weighted residual factors for significantly intense reflections: 0.2047
• Weighted residual factors for all reflections included in the refinement: 0.2419
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes