Information card for entry 2011337

Structure parameters

• Chemical name: 3-Chloro-1-(4-morpholinyl-5-nitroimidazol-1-yl)propan-2-ol
• Formula: C10 H15 Cl N4 O4
• Calculated formula: C10 H15 Cl N4 O4
• SMILES: n1(cnc(c1N(=O)=O)N1CCOCC1)C[C@H](CCl)O
• Title of publication: Azole. 44. Über Morpholinonitroimidazolderivate
• Authors of publication: Gzella, Andrzej; Wrzeciono, Urszula; Pöppel, Wolfram
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 9
• Pages of publication: 1161 - 1163
• a: 9.684 ± 0.0008 Å
• b: 5.2868 ± 0.0008 Å
• c: 12.8212 ± 0.0007 Å
• α: 90°
• β: 106.47 ± 0.006°
• γ: 90°
• Cell volume: 629.48 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.026
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for all reflections included in the refinement: 0.072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No