Information card for entry 1544981

Structure parameters

• Common name: 6-Bromo-7a-methyl-7,7a-dihydro-5H-dibenzo[b,g]fluorene-5,8,13-trione
• Formula: C22 H13 Br O3
• Calculated formula: C22 H13 Br O3
• SMILES: c12ccccc1C(=O)C1=C3C(=C(Br)C(=O)c4c3cccc4)CC1(C2=O)C
• Title of publication: Skeletal Rearrangements of Polycyclic α-Ketols.
• Authors of publication: Kawamura, Moe; Kamo, Shogo; Azuma, Shuhei; Kubo, Konomi; Sasamori, Takahiro; Tokitoh, Norihiro; Kuramochi, Kouji; Tsubaki, Kazunori
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 2
• Pages of publication: 301 - 303
• a: 6.9248 ± 0.0004 Å
• b: 10.1578 ± 0.0006 Å
• c: 12.5321 ± 0.0006 Å
• α: 75.761 ± 0.003°
• β: 75.876 ± 0.005°
• γ: 79.427 ± 0.005°
• Cell volume: 821.43 ± 0.08 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0479
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1174
• Weighted residual factors for all reflections included in the refinement: 0.119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No