Information card for entry 1555765

Structure parameters

• Formula: C23 H30 N2 O7
• Calculated formula: C23 H30 N2 O7
• SMILES: O=C(OC(C)C)N1N=C(OCC)C(C\1=C/c1ccccc1)(C(=O)OCC)C(=O)OC(C)C
• Title of publication: Divergent Reactivity of Nitrocyclopropanes with Huisgen Zwitterions and Facile Syntheses of 3-Alkoxy Pyrazolines and Pyrazoles.
• Authors of publication: Yang, Changjiang; Liu, Wei; He, Zijian; He, Zhengjie
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 19
• Pages of publication: 4936 - 4939
• a: 9.0774 ± 0.0018 Å
• b: 15.15 ± 0.003 Å
• c: 16.882 ± 0.003 Å
• α: 90°
• β: 93.62 ± 0.03°
• γ: 90°
• Cell volume: 2317 ± 0.8 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0824
• Residual factor for significantly intense reflections: 0.0661
• Weighted residual factors for significantly intense reflections: 0.193
• Weighted residual factors for all reflections included in the refinement: 0.2099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No