Information card for entry 7102541

Structure parameters

• Common name: 1,5,6-tricarbomethoxy-3-methoxyazulene
• Chemical name: 1,5,6-tricarbomethoxy-3-methoxyazulene
• Formula: C17 H16 O7
• Calculated formula: C17 H16 O7
• SMILES: C1(C(=O)OC)=CC(OC)=C2C=C(C(=O)OC)C(=CC=C12)C(=O)OC
• Title of publication: A novel azulene synthesis from the Ramirez ylide involving two different modes of its reaction with activated alkynes.
• Authors of publication: Higham, Lee J; Kelly, P Gabriel; Corr, David M; Müller-Bunz, Helge; Walker, Brian J; Gilheany, Declan G
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2004
• Journal issue: 6
• Pages of publication: 684 - 685
• a: 7.3017 ± 0.0007 Å
• b: 19.2542 ± 0.0018 Å
• c: 11.094 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1559.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0418
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0887
• Weighted residual factors for all reflections included in the refinement: 0.0907
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No