Information card for entry 7230088

Structure parameters

• Formula: C11 H15 N3 O4
• Calculated formula: C11 H15 N3 O4
• SMILES: [C@H]12[C@@H]([C@@H]([C@@H](CN=N#N)O2)OCC#C)OC(C)(C)O1
• Title of publication: Three-way competition in a topochemical reaction: permutative azide‒alkyne cycloaddition reactions leading to a vast library of products in the crystal
• Authors of publication: Hema, Kuntrapakam; Sureshan, Kana M.
• Journal of publication: CrystEngComm
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 11
• Pages of publication: 1478
• a: 7.2124 ± 0.0006 Å
• b: 10.582 ± 0.0005 Å
• c: 17.2167 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1314.01 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0423
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0859
• Weighted residual factors for all reflections included in the refinement: 0.0928
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No