Information card for entry 7033226

Structure parameters

• Formula: C11 H11 N3 O2
• Calculated formula: C11 H11 N3 O2
• SMILES: O(C(=O)c1nnn(c2ccccc2)c1)CC
• Title of publication: A polymer supported Cu(I) catalyst for the 'click reaction' in aqueous media.
• Authors of publication: Ul Islam, Rafique; Taher, Abu; Choudhary, Meenakshi; Witcomb, Michael J.; Mallick, Kaushik
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 3
• Pages of publication: 1341 - 1349
• a: 5.1659 ± 0.0004 Å
• b: 16.9904 ± 0.001 Å
• c: 12.269 ± 0.0008 Å
• α: 90°
• β: 93.238 ± 0.005°
• γ: 90°
• Cell volume: 1075.14 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.02 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: 0.057
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0737
• Weighted residual factors for all reflections included in the refinement: 0.0811
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No