Information card for entry 4024114

Structure parameters

• Common name: Compound 2a
• Chemical name: 4-Methoxy-10,11-dihydrocyclohepta[c]chromene-6,9-dione, compound 2a
• Formula: C15 H12 O4
• Calculated formula: C15 H12 O4
• SMILES: c1ccc(c2oc(=O)c3C=CC(=O)CCc3c12)OC
• Title of publication: A New Access to Dihydrotropones through Ring Expansion of Spirocyclohexadienones: Synthesis and Mechanism
• Authors of publication: Marie Varin; Angéle Chiaroni; Jean-Yves Lallemand; Bogdan Iorga; Catherine Guillou
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 6421 - 6426
• a: 7.51 ± 0.005 Å
• b: 12.824 ± 0.005 Å
• c: 13.261 ± 0.007 Å
• α: 73.61 ± 0.03°
• β: 78.8 ± 0.03°
• γ: 87.33 ± 0.03°
• Cell volume: 1201.9 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0779
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1101
• Weighted residual factors for all reflections included in the refinement: 0.1272
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No