Information card for entry 4025116

Structure parameters

• Formula: C17 H17 N3 O3
• Calculated formula: C17 H17 N3 O3
• SMILES: [n-]1c(nc(c1[n+]1ccccc1)C(=O)OCC)c1ccccc1.O
• Title of publication: Carbene Reactivity of 4-Diazo-4H-imidazoles toward Nucleophiles and Aromatic Compounds
• Authors of publication: Matthew R. Smith; Alexander J. Blake; Christopher J. Hayes; Malcolm F. G. Stevens; Christopher J. Moody
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 9372 - 9380
• a: 7.273 ± 0.002 Å
• b: 22.469 ± 0.005 Å
• c: 9.528 ± 0.002 Å
• α: 90°
• β: 104.2 ± 0.004°
• γ: 90°
• Cell volume: 1509.4 ± 1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0616
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.13
• Weighted residual factors for all reflections included in the refinement: 0.136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No