Information card for entry 2220996

Structure parameters

• Chemical name: 2-(1<i>H</i>-indol-3-ylcarbonyl)acetonitrile
• Formula: C11 H8 N2 O
• Calculated formula: C11 H8 N2 O
• SMILES: O=C(c1c[nH]c2c1cccc2)CC#N
• Title of publication: 2-(1<i>H</i>-indol-3-ylcarbonyl)acetonitrile
• Authors of publication: Ramesh, P.; Subbiahpandi, A.; Thirumurugan, P.; Perumal, Paramasivan T.; Ponnuswamy, M. N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 3
• Pages of publication: o447
• a: 7.3439 ± 0.0002 Å
• b: 7.3534 ± 0.0002 Å
• c: 18.2475 ± 0.0005 Å
• α: 83.402 ± 0.002°
• β: 78.89 ± 0.002°
• γ: 73.501 ± 0.001°
• Cell volume: 925.23 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0461
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0927
• Weighted residual factors for all reflections included in the refinement: 0.1002
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes