Information card for entry 2203136

Structure parameters

• Common name: (2R*,5S*)-Bicyclic chloromethyl phosphonamide
• Chemical name: (1R*,3aS*)-1-(chloromethyl)-1λ^5^-phospha-2,6a-diazaperhydropentalene 1-oxide dihydrate
• Formula: C12 H20 Cl N2 O3 P
• Calculated formula: C12 H20 Cl N2 O3 P
• SMILES: ClCP1(=O)N(c2ccccc2)CC2N1CCC2.O.O
• Title of publication: (1<i>RS</i>,3a<i>SR</i>)-1-(chloromethyl)-1λ^5^-phospha-2,6a-diazaperhydropentalene 1-oxide dihydrate
• Authors of publication: Chen, Dimei; Zhong, Ping; Ding, Jinchang; Yuan, Chengye
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 2
• Pages of publication: o237 - o238
• a: 10.8756 ± 0.0004 Å
• b: 8.939 ± 0.0003 Å
• c: 31.227 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3035.79 ± 0.18 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.053
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1215
• Weighted residual factors for all reflections included in the refinement: 0.1283
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes