Information card for entry 7151471

Structure parameters

• Formula: C11 H13 Cl N2 O
• Calculated formula: C11 H13 Cl N2 O
• SMILES: c1(c(c(n(C)[nH+]1)O)C)c1ccccc1.[Cl-]
• Title of publication: N-Aminopyrroledione?hydrazonoketene?pyrazolium oxide?pyrazolone rearrangements and pyrazolone tautomerismElectronic supplementary information (ESI) available: calculated and observed IR spectra of 8a and X-ray structure, packing diagram, bond lengths and angles for compound 14. See http://www.rsc.org/suppdata/ob/b3/b304070d
• Authors of publication: Ebner, Sieglinde; Wallfisch, Bianca; Andraos, John; Aitbaev, Ilyas; Kiselewsky, Michael; Bernhardt, Paul V.; Kollenz, Gert; Wentrup, Curt
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2003
• Journal volume: 1
• Journal issue: 14
• Pages of publication: 2550
• a: 7.348 ± 0.002 Å
• b: 8.642 ± 0.002 Å
• c: 9.832 ± 0.003 Å
• α: 103.7 ± 0.02°
• β: 109.61 ± 0.02°
• γ: 97.53 ± 0.02°
• Cell volume: 556.1 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1272
• Residual factor for significantly intense reflections: 0.0692
• Weighted residual factors for significantly intense reflections: 0.1896
• Weighted residual factors for all reflections included in the refinement: 0.2244
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No