Information card for entry 2204200

Structure parameters

• Chemical name: 4-(Benzo[b]thiophen-3-yl)-1-methylpiperidine-4-carbonitrile
• Formula: C15 H16 N2 S
• Calculated formula: C15 H16 N2 S
• SMILES: s1cc(c2c1cccc2)C1(CCN(CC1)C)C#N
• Title of publication: 4-(Benzo[<i>b</i>]thiophen-3-yl)-1-methylpiperidine-4-carbonitrile
• Authors of publication: Sonar, Vijayakumar N.; Parkin, Sean; Crooks, Peter A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 9
• Pages of publication: o1533 - o1534
• a: 18.1809 ± 0.0004 Å
• b: 10.6493 ± 0.0003 Å
• c: 6.847 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1325.67 ± 0.16 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0698
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.0883
• Weighted residual factors for all reflections included in the refinement: 0.0977
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes