Information card for entry 1547579

Structure parameters

• Formula: C27 H18 O7
• Calculated formula: C27 H18 O7
• SMILES: O=C1C=Cc2ccc(c3c2c1cc1c3c2c(cc1OC(=O)C)cc(cc2)OC(=O)C)OC(=O)C
• Title of publication: Formation of Phenalenone Skeleton by an Unusual Rearrangement Reaction.
• Authors of publication: Sasaki, Sayaka; Azuma, Eriko; Sasamori, Takahiro; Tokitoh, Norihiro; Kuramochi, Kouji; Tsubaki, Kazunori
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 18
• Pages of publication: 4846 - 4849
• a: 5.539 ± 0.0002 Å
• b: 15.1853 ± 0.0006 Å
• c: 24.1953 ± 0.0012 Å
• α: 90°
• β: 91.286 ± 0.001°
• γ: 90°
• Cell volume: 2034.59 ± 0.15 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.107
• Residual factor for significantly intense reflections: 0.0739
• Weighted residual factors for significantly intense reflections: 0.1825
• Weighted residual factors for all reflections included in the refinement: 0.2061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No