Information card for entry 2013075

Structure parameters

• Chemical name: 2-(phenylthio)-3-(pyrrolidin-1-yl)-1,4-naphthoquinone
• Formula: C20 H17 N O2 S
• Calculated formula: C20 H17 N O2 S
• SMILES: C1(=O)C(N2CCCC2)=C(Sc2ccccc2)C(=O)c2ccccc12
• Title of publication: 2-(Pyrrolidin-1-yl)-1,4-naphthoquinone and 2-phenylsulfanyl-3-(pyrrolidin-1-yl)-1,4-naphthoquinone
• Authors of publication: Lynch, Daniel E.; Ian McClenaghan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 12
• Pages of publication: o704 - o707
• a: 13.205 ± 0.003 Å
• b: 11.387 ± 0.002 Å
• c: 11.22 ± 0.002 Å
• α: 90°
• β: 93.12 ± 0.03°
• γ: 90°
• Cell volume: 1684.6 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.11
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1035
• Weighted residual factors for all reflections included in the refinement: 0.126
• Goodness-of-fit parameter for all reflections included in the refinement: 0.951
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes