Information card for entry 2233607

Structure parameters

• Chemical name: 3,3-Dimethyl-1,2,3,4-tetrahydrocyclopenta[<i>b</i>]indole-1,2-dione
• Formula: C13 H11 N O2
• Calculated formula: C13 H11 N O2
• SMILES: [nH]1c2c(c3C(=O)C(=O)C(c13)(C)C)cccc2
• Title of publication: 3,3-Dimethyl-1,2,3,4-tetrahydrocyclopenta[<i>b</i>]indole-1,2-dione (bruceolline E)
• Authors of publication: Jordon, Jason A.; Badenock, Jeanese C.; Gribble, Gordon W.; Jasinski, Jerry P.; Golen, James A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 2
• Pages of publication: o364 - o365
• a: 9.1091 ± 0.0007 Å
• b: 11.5337 ± 0.0008 Å
• c: 11.8745 ± 0.0009 Å
• α: 63.23 ± 0.007°
• β: 80.596 ± 0.006°
• γ: 79.97 ± 0.006°
• Cell volume: 1091.69 ± 0.16 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 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: 0.0639
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1472
• Weighted residual factors for all reflections included in the refinement: 0.1573
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes