Information card for entry 7111859

Structure parameters

• Formula: C27 H34 N2 O5
• Calculated formula: C27 H34 N2 O5
• SMILES: O=C1N(N(C(=C1CCC)Cc1cccc2c1cccc2)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• Title of publication: Efficient synthesis of 1,2-bis(alkoxycarbonyl)pyrazol-3-ones from 2,3-allenoic acids, azodicarboxylates and PPh3
• Authors of publication: Ruizhi Lu; Xin Cheng; Xingliang Zheng; Shengming Ma
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 1537
• a: 14.4117 ± 0.0013 Å
• b: 11.1267 ± 0.001 Å
• c: 16.373 ± 0.0015 Å
• α: 90°
• β: 93.689 ± 0.002°
• γ: 90°
• Cell volume: 2620 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0961
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for significantly intense reflections: 0.1841
• Weighted residual factors for all reflections included in the refinement: 0.2025
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No