Information card for entry 2011657

Structure parameters

• Chemical name: 2-Chloro-3-pyrrolidino-1,4-naphthoquinone
• Formula: C14 H12 Cl N O2
• Calculated formula: C14 H12 Cl N O2
• SMILES: C1(=O)C(=C(N2CCCC2)C(=O)c2ccccc12)Cl
• Title of publication: 2-Chloro-3-(pyrrolidin-1-yl)-1,4-naphthoquinone
• Authors of publication: Lynch, Daniel E.; McClenaghan, Ian
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 12
• Pages of publication: e588 - e588
• a: 11.2926 ± 0.0006 Å
• b: 10.4429 ± 0.0004 Å
• c: 11.2028 ± 0.0004 Å
• α: 90°
• β: 115.829 ± 0.015°
• γ: 90°
• Cell volume: 1189.14 ± 0.17 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: 0.084
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for all reflections included in the refinement: 0.118
• Goodness-of-fit parameter for all reflections included in the refinement: 0.972
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes