Information card for entry 2018316

Structure parameters

• Common name: chloranilic acid–piperidin-2-one (1/1)
• Chemical name: 2,5-dichloro-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione–piperidin-2-one (1/1)
• Formula: C11 H11 Cl2 N O5
• Calculated formula: C11 H11 Cl2 N O5
• SMILES: OC1=C(Cl)C(=O)C(=C(C1=O)Cl)O.O=C1CCCCN1
• Title of publication: Hydrogen-bonded structures of the 1:1 and 1:2 compounds of chloranilic acid with pyrrolidin-2-one and piperidin-2-one
• Authors of publication: Gotoh, Kazuma; Ishida, Hiroyuki
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: o500 - o504
• a: 9.41079 ± 0.00017 Å
• b: 8.069 ± 0.0004 Å
• c: 18.1026 ± 0.0003 Å
• α: 90°
• β: 115.14 ± 0.0007°
• γ: 90°
• Cell volume: 1244.42 ± 0.07 ų
• Cell temperature: 180 ± 1 K
• Ambient diffraction temperature: 180 ± 1 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: 0.0302
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.082
• Weighted residual factors for all reflections included in the refinement: 0.083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes