Information card for entry 2238250

Structure parameters

• Chemical name: 3,3-dimethyl-1<i>H</i>,4<i>H</i>-cyclopenta[<i>b</i>]indol-2(3<i>H</i>)-one
• Formula: C13 H13 N O
• Calculated formula: C13 H13 N O
• SMILES: O=C1C(c2[nH]c3c(c2C1)cccc3)(C)C
• Title of publication: Bruceolline D: 3,3-dimethyl-1<i>H</i>,4<i>H</i>-cyclopenta[<i>b</i>]indol-2(3<i>H</i>)-one
• Authors of publication: Lopchuk, Justin M.; Gribble, Gordon W.; Jasinski, Jerry P.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 7
• Pages of publication: o1043
• a: 10.1341 ± 0.00014 Å
• b: 21.9219 ± 0.0003 Å
• c: 19.3747 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4304.26 ± 0.11 ų
• Cell temperature: 173 ± 3 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P b c 21
• Hall space group symbol: P 2c -2b
• Residual factor for all reflections: 0.0714
• Residual factor for significantly intense reflections: 0.0681
• Weighted residual factors for significantly intense reflections: 0.1688
• Weighted residual factors for all reflections included in the refinement: 0.1744
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes