Information card for entry 1505940

Structure parameters

• Formula: C25 H18 N2 O5
• Calculated formula: C25 H18 N2 O5
• SMILES: O(C(=O)N1N=C(OC(C)C)C(Cc2cc3c(cccc3)cc2)(C(=O)OCC)C1=C)C(C)C
• Title of publication: Novel synthesis of highly functionalized pyrazolines and pyrazoles by triphenylphosphine-mediated reaction of dialkyl azodicarboxylate with allenic esters.
• Authors of publication: Nair, Vijay; Biju, A. T.; Mohanan, Kishor; Suresh, Eringathodi
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 11
• Pages of publication: 2213 - 2216
• a: 9.368 ± 0.004 Å
• b: 11.046 ± 0.004 Å
• c: 12.816 ± 0.005 Å
• α: 103.806 ± 0.006°
• β: 99.468 ± 0.006°
• γ: 99.592 ± 0.007°
• Cell volume: 1240.6 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 273 ± 2 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 all reflections: 0.174
• Residual factor for significantly intense reflections: 0.1291
• Weighted residual factors for significantly intense reflections: 0.3764
• Weighted residual factors for all reflections included in the refinement: 0.4151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.485
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No