Information card for entry 2016691

Structure parameters

• Common name: 3-acetylindole
• Chemical name: 3-acetylindole
• Formula: C10 H9 N O
• Calculated formula: C10 H9 N O
• SMILES: O=C(c1c2c(cccc2)[nH]c1)C
• Title of publication: Low-temperature study of 3-acetylindole at 110K
• Authors of publication: Hachuła, Barbara; Pyzik, Aleksandra; Nowak, Maria; Kusz, Joachim
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 7
• Pages of publication: o398 - o401
• a: 9.5665 ± 0.0019 Å
• b: 7.6553 ± 0.0015 Å
• c: 11.031 ± 0.002 Å
• α: 90°
• β: 90.77 ± 0.03°
• γ: 90°
• Cell volume: 807.8 ± 0.3 ų
• Cell temperature: 110 ± 1 K
• Ambient diffraction temperature: 110 ± 1 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: 0.0712
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1119
• Weighted residual factors for all reflections included in the refinement: 0.1168
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes