Information card for entry 2200775

Structure parameters

• Formula: C12 H21 Cl2 N3 O4
• Calculated formula: C12 H21 Cl2 N3 O4
• SMILES: [Cl-].[Cl-].Oc1c(O)c([n+](cc1)CCCn1cc[nH+]c1)C.O.O
• Title of publication: 3-Hydroxy-1-(3-imidazolylpropyl)-2-methyl-4-pyridinone dihydrochloride dihydrate
• Authors of publication: John Burgess; John Fawcett; Simon A. Parsons
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 11
• Pages of publication: o1016 - o1018
• a: 7.324 ± 0.006 Å
• b: 7.342 ± 0.009 Å
• c: 15.559 ± 0.01 Å
• α: 77.95 ± 0.01°
• β: 86.43 ± 0.01°
• γ: 78.09 ± 0.01°
• Cell volume: 800.4 ± 1.3 ų
• Cell temperature: 293 ± 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: 0.1506
• Residual factor for significantly intense reflections: 0.0621
• Weighted residual factors for all reflections included in the refinement: 0.1514
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes