Information card for entry 1544980

Structure parameters

• Common name: (7aR*,12bS*)-6-Bromo-5,12b-dihydroxy-4,13-dimethoxy-7a-methyl-7H-naphth[2,1:b]fluolene-8,13-dione
• Formula: C24 H19 Br O6
• Calculated formula: C24 H19 Br O6
• SMILES: Brc1c(c2c(cccc2c2c1C[C@]1([C@](C2=O)(O)c2c(C1=O)cccc2OC)C)OC)O.Brc1c(c2c(cccc2c2c1C[C@@]1([C@@](C2=O)(O)c2c(C1=O)cccc2OC)C)OC)O
• 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: 15.3377 ± 0.0002 Å
• b: 7.8683 ± 0.0001 Å
• c: 16.5282 ± 0.0003 Å
• α: 90°
• β: 100.698 ± 0.0006°
• γ: 90°
• Cell volume: 1959.98 ± 0.05 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 4
• 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: 0.0295
• Residual factor for significantly intense reflections: 0.0269
• Weighted residual factors for significantly intense reflections: 0.0697
• Weighted residual factors for all reflections included in the refinement: 0.0712
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No