Information card for entry 2207455

Structure parameters

• Chemical name: (1S,2S,7aR)-1,2,7a-trihydroxy-2-methylperhydro-1-phosphaindene 1-oxide hydrate
• Formula: C9 H19 O5 P
• Calculated formula: C9 H19 O5 P
• SMILES: [P@]1(=O)(O)[C@](O)(C[C@@H]2[C@@]1(O)CCCC2)C.O.[P@@]1(=O)(O)[C@@](O)(C[C@H]2[C@]1(O)CCCC2)C.O
• Title of publication: Racemic (1<i>SR</i>,2<i>SR</i>,7a<i>RS</i>)-1,2,7a-trihydroxy-2-methylperhydro-1-phosphaindene 1-oxide monohydrate
• Authors of publication: Kruszynski, Rafal; Trzesowska, Agata; Majewski, Piotr; Bodalski, Ryszard
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 12
• Pages of publication: o4123 - o4125
• a: 6.4427 ± 0.0003 Å
• b: 8.1772 ± 0.0005 Å
• c: 11.3794 ± 0.0006 Å
• α: 69.954 ± 0.005°
• β: 77.247 ± 0.004°
• γ: 83.521 ± 0.004°
• Cell volume: 548.84 ± 0.05 ų
• Cell temperature: 291 ± 0.3 K
• Ambient diffraction temperature: 291 ± 0.3 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0304
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0779
• Weighted residual factors for all reflections included in the refinement: 0.0793
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes