Information card for entry 2013074

Structure parameters

• Chemical name: 2-(pyrrolidin-1-yl)-1,4-naphthoquinone
• Formula: C14 H12.95 Cl0.05 N O2
• Calculated formula: C14 H12.95 Cl0.05 N O2
• 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: 11.5759 ± 0.0005 Å
• b: 9.3063 ± 0.0004 Å
• c: 11.5275 ± 0.0004 Å
• α: 90°
• β: 118.896 ± 0.002°
• γ: 90°
• Cell volume: 1087.23 ± 0.08 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: 0.0814
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.11
• Weighted residual factors for all reflections included in the refinement: 0.123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes