Information card for entry 1546590

Structure parameters

• Common name: Bruceollina H
• Chemical name: 6-hydroxy-3,3-dimethylcyclopenta[b]indole-1,2(3H,4H)-dione
• Formula: C13 H13 N O4
• Calculated formula: C13 H13 N O4
• SMILES: O.[nH]1c2c(c3c1C(C)(C)C(=O)C3=O)ccc(O)c2
• Title of publication: Total Synthesis of Bruceolline I.
• Authors of publication: Scarpi, Dina; Faggi, Cristina; Occhiato, Ernesto G.
• Journal of publication: Journal of natural products
• Year of publication: 2017
• Journal volume: 80
• Journal issue: 8
• Pages of publication: 2384 - 2388
• a: 9.308 ± 0.0002 Å
• b: 30.611 ± 0.0008 Å
• c: 8.38 ± 0.0002 Å
• α: 90°
• β: 96.194 ± 0.002°
• γ: 90°
• Cell volume: 2373.75 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.072
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1221
• Weighted residual factors for all reflections included in the refinement: 0.1406
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No