Information card for entry 4117382

Structure parameters

• Formula: C7 H14 Cl N O6
• Calculated formula: C7 H14 Cl N O6
• SMILES: CC1(C(=O)OC(C)(C)OC1=O)[NH2+]O.[Cl-].O
• Title of publication: Development of N-Substituted Hydroxylamines as Efficient Nitroxyl (HNO) Donors
• Authors of publication: Daryl A. Guthrie; Nam Y. Kim; Maxime A. Siegler; Cathy D. Moore; John P. Toscano
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 1962 - 1965
• a: 6.04443 ± 0.00018 Å
• b: 7.6997 ± 0.0002 Å
• c: 12.3317 ± 0.0004 Å
• α: 74.488 ± 0.003°
• β: 85.322 ± 0.003°
• γ: 86.211 ± 0.003°
• Cell volume: 550.59 ± 0.03 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.0334
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for significantly intense reflections: 0.0709
• Weighted residual factors for all reflections included in the refinement: 0.0731
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No