Information card for entry 7103585

Structure parameters

• Formula: C13 H14 Cl2 N O3 P
• Calculated formula: C13 H14 Cl2 N O3 P
• SMILES: P1(=O)(Cl)N(c2ccccc2)C(=O)C(=C(O1)C)CCCCl
• Title of publication: Efficient and divergent synthesis of cyclophosphamide analogues from 2-arylamino-3-acetyl-5,6-dihydro-4H-pyrans.
• Authors of publication: Xiang, Dexuan; Huang, Peng; Wang, Kewei; Zhou, Guangyuan; Liang, Yongjiu; Dong, Dewen
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2008
• Journal issue: 46
• Pages of publication: 6236 - 6238
• a: 9.56 ± 0.003 Å
• b: 10.346 ± 0.003 Å
• c: 15.722 ± 0.005 Å
• α: 90°
• β: 104.543 ± 0.005°
• γ: 90°
• Cell volume: 1505.2 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0738
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1501
• Weighted residual factors for all reflections included in the refinement: 0.1679
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No