Information card for entry 1506777

Structure parameters

• Formula: C27 H19 O6
• Calculated formula: C27 H17 O6
• SMILES: O=C1C(=C(C(=O)c2c1cccc2)C1=C(C(=O)c2ccccc2C1=O)C(=O)OC)CC=C(C)C
• Title of publication: Pericyclic reactions of prenylated naphthoquinones: biomimetic syntheses of mollugin and microphyllaquinone.
• Authors of publication: Lumb, Jean-Philip; Trauner, Dirk
• Journal of publication: Organic letters
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 26
• Pages of publication: 5865 - 5868
• a: 8.798 ± 0.002 Å
• b: 9.098 ± 0.002 Å
• c: 13.336 ± 0.003 Å
• α: 85.941 ± 0.004°
• β: 80.845 ± 0.003°
• γ: 88.91 ± 0.004°
• Cell volume: 1051.2 ± 0.4 ų
• Cell temperature: 113.2 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: 0.1293
• Residual factor for significantly intense reflections: 0.0777
• Weighted residual factors for all reflections: 0.1062
• Weighted residual factors for all reflections included in the refinement: 0.098
• Goodness-of-fit parameter for all reflections included in the refinement: 3.228
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No