Information card for entry 1505509

Structure parameters

• Formula: C10 H10 Br O5 P
• Calculated formula: C10 H10 Br O5 P
• SMILES: Brc1ccc(/C=C(CP(=O)(O)O)/C(=O)O)cc1
• Title of publication: Asymmetric synthesis of 2-alkyl-3-phosphonopropanoic acids via P-C bond formation and hydrogenation.
• Authors of publication: Badkar, Pallavi A.; Rath, Nigam P.; Spilling, Christopher D.
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 18
• Pages of publication: 3619 - 3622
• a: 7.1046 ± 0.0002 Å
• b: 7.8696 ± 0.0003 Å
• c: 10.7309 ± 0.0003 Å
• α: 70.758 ± 0.002°
• β: 82.91 ± 0.002°
• γ: 85.12 ± 0.002°
• Cell volume: 561.49 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0365
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.0587
• Weighted residual factors for all reflections included in the refinement: 0.0621
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No