Information card for entry 1504469

Structure parameters

• Formula: C21 H22 N4 O6
• Calculated formula: C21 H22 N4 O6
• SMILES: O=N(=O)c1cccc(C2=NN(C(NC(=O)OCC)(C2)c2ccccc2)C(=O)OCC)c1
• Title of publication: Facile access to pyrazolines via domino reaction of the Huisgen zwitterions with aziridines.
• Authors of publication: Cui, Sun-Liang; Wang, Jing; Wang, Yan-Guang
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 1
• Pages of publication: 13 - 16
• a: 10.0212 ± 0.0007 Å
• b: 11.0094 ± 0.0008 Å
• c: 20.3173 ± 0.0016 Å
• α: 89.994 ± 0.002°
• β: 85.467 ± 0.002°
• γ: 75.587 ± 0.0017°
• Cell volume: 2163.8 ± 0.3 ų
• Cell temperature: 296 ± 1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0689
• Weighted residual factors for all reflections included in the refinement: 0.2443
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No