Information card for entry 2005356

Structure parameters

• Common name: Cyclophosphamide
• Chemical name: N,N-Bis(2-chloroethyl)-tetrahydro-2H-1,3,2-oxazaphosphorin-2-amine-2-oxide
• Formula: C7 H15 Cl2 N2 O2 P
• Calculated formula: C7 H15 Cl2 N2 O2 P
• SMILES: P1(=O)(N(CCCl)CCCl)NCCCO1
• Title of publication: The Anhydrous Racemate of the Carcinostatic Agent Cyclophosphamide and the Bicyclic Degradation Product 1-(2-Chloroethyl)tetrahydro-1<i>H</i>,5<i>H</i>-1,3,2-diazaphospholo[2,1-<i>b</i>][1,3,2]oxazaphosphorine 9-Oxide
• Authors of publication: Jones, P. G.; Thönnessen, H.; Fischer, A.; Neda, I.; Schmutzler, R.; Engel, J.; Kutscher, B.; Niemeyer, U.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 9
• Pages of publication: 2359 - 2363
• a: 9.9062 ± 0.001 Å
• b: 9.838 ± 0.001 Å
• c: 24.061 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2344.9 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0513
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for all reflections: 0.0901
• Weighted residual factors for significantly intense reflections: 0.0839
• Goodness-of-fit parameter for all reflections: 0.971
• Goodness-of-fit parameter for significantly intense reflections: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No