Information card for entry 7104507

Structure parameters

• Formula: C12 H16 N O5 P
• Calculated formula: C12 H16 N O5 P
• SMILES: CC(=O)C(P(=O)(OC)OC)NC(=O)c1ccccc1
• Title of publication: The rhodium carbene route to oxazoles: a remarkable catalyst effect.
• Authors of publication: Shi, Baolu; Blake, Alexander J; Campbell, Ian B; Judkins, Brian D; Moody, Christopher J
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2009
• Journal volume: 34
• Journal issue: 22
• Pages of publication: 3291 - 3293
• a: 17.2037 ± 0.0009 Å
• b: 8.6712 ± 0.0004 Å
• c: 20.5323 ± 0.0011 Å
• α: 90°
• β: 114.006 ± 0.002°
• γ: 90°
• Cell volume: 2798 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0362
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0974
• Weighted residual factors for all reflections included in the refinement: 0.0988
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No