Information card for entry 2201177

Structure parameters

• Chemical name: 2-(3-Methyl-1,2-butadienyl)-2-oxo-1,3,2-oxazaphosphorinane
• Formula: C8 H14 N O2 P
• Calculated formula: C8 H14 N O2 P
• SMILES: P1(=O)(OCCCN1)C=C=C(C)C
• Title of publication: 2-(3-Methyl-1,2-butadienyl)-2-oxo-1,3,2-oxazaphosphorinane
• Authors of publication: Angelov, Christo M.; Mazzuca, Dean A.; van den Heever, Johan P.; McDonald, Robert; McEwen, Alexander J. B.; Mercer, John R.; 2-(3-Methyl-1,2-butadienyl)-2-oxo-1,3,2-oxazaphosphorinane
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 4
• Pages of publication: o399 - o401
• a: 9.6912 ± 0.0016 Å
• b: 13.389 ± 0.002 Å
• c: 7.1699 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 930.3 ± 0.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0534
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.0874
• Weighted residual factors for all reflections included in the refinement: 0.0919
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes