Information card for entry 7154756

Structure parameters

• Chemical name: Dimethyl 5-chloro-2-(2-diazoacetyl)phenylphosphoramidate
• Formula: C10 H11 Cl N3 O4 P
• Calculated formula: C10 H11 Cl N3 O4 P
• SMILES: P(=O)(OC)(OC)Nc1c(C(=O)C=N#N)ccc(Cl)c1
• Title of publication: Synthesis of α-diazo-β-keto esters, phosphonates and sulfones via acylbenzotriazole-mediated acylation of a diazomethyl anion.
• Authors of publication: Pramanik, Mukund M. D.; Rastogi, Namrata
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 47
• Pages of publication: 11567 - 11571
• a: 5.927 ± 0.005 Å
• b: 8.999 ± 0.005 Å
• c: 13.598 ± 0.005 Å
• α: 106.549 ± 0.005°
• β: 97.092 ± 0.005°
• γ: 94.09 ± 0.005°
• Cell volume: 685.6 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1159
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1252
• Weighted residual factors for all reflections included in the refinement: 0.1463
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No