Information card for entry 4110277

Structure parameters

• Formula: C6 H12 Cl N3 O3
• Calculated formula: C6 H12 Cl N3 O3
• SMILES: C(=O)([C@H](Cc1c[nH+]c[nH]1)[NH3+])[O-].[Cl-].O
• Title of publication: Determination of Global Structure from Distance and Orientation Constraints in Biological Solids Using Solid-State NMR Spectroscopy
• Authors of publication: Loren B. Andreas; Anil K. Mehta; Manish A. Mehta
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 15233 - 15239
• a: 6.8531 ± 0.0004 Å
• b: 8.8684 ± 0.0005 Å
• c: 15.2047 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 924.08 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0229
• Residual factor for significantly intense reflections: 0.0228
• Weighted residual factors for significantly intense reflections: 0.0601
• Weighted residual factors for all reflections included in the refinement: 0.0602
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No