Information card for entry 2018418

Structure parameters

• Common name: Nimustine hydrochloride
• Chemical name: 4-amino-5-({[<i>N</i>-(2-chloroethyl)-<i>N</i>-nitrosocarbamoyl]amino}methyl)- 2-methylpyrimidin-1-ium chloride
• Formula: C9 H14 Cl2 N6 O2
• Calculated formula: C9 H14 Cl2 N6 O2
• SMILES: [nH+]1c(nc(c(c1)CNC(=O)N(N=O)CCCl)N)C.[Cl-]
• Title of publication: Nimustine hydrochloride: the first crystal structure determination of a 2-chloroethyl-<i>N</i>-nitrosourea hydrochloride derivative by X-ray powder diffraction and solid-state NMR
• Authors of publication: Bekö, Sándor L.; Urmann, David; Lakatos, Andrea; Glaubitz, Clemens; Schmidt, Martin U.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: o144 - o148
• a: 5.25191 ± 0.00012 Å
• b: 12.2401 ± 0.0003 Å
• c: 21.4088 ± 0.0005 Å
• α: 90°
• β: 93.2353 ± 0.0007°
• γ: 90°
• Cell volume: 1374.05 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Goodness-of-fit parameter for all reflections: 1.1781
• Method of determination: powder diffraction
• Diffraction radiation wavelength: 1.54056 Å
• Diffraction radiation type: CuKα~1~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes