Information card for entry 2015128

Structure parameters

• Chemical name: (RS)-1,2,3,4-tetrahydroazulene-2,6-dicarboxylic acid 6-ethyl ester
• Formula: C14 H16 O4
• Calculated formula: C14 H16 O4
• SMILES: CCOC(=O)C1=CCC2=C(C=C1)CC(C2)C(=O)O
• Title of publication: (<i>RS</i>)-6-Ethyl 2-carboxy-1,2,3,4-tetrahydroazulene-6-carboxylate
• Authors of publication: Hussain, Zakir; Oeser, Thomas; Hopf, Henning
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 11
• Pages of publication: o652 - o653
• a: 4.1002 ± 0.0004 Å
• b: 36.118 ± 0.004 Å
• c: 8.3164 ± 0.0008 Å
• α: 90°
• β: 103.157 ± 0.002°
• γ: 90°
• Cell volume: 1199.3 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0674
• Residual factor for significantly intense reflections: 0.0612
• Weighted residual factors for significantly intense reflections: 0.1326
• Weighted residual factors for all reflections included in the refinement: 0.1359
• Goodness-of-fit parameter for all reflections included in the refinement: 1.173
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes