Information card for entry 1505941

Structure parameters

• Formula: C20 H26 N2 O5
• Calculated formula: C20 H26 N2 O5
• SMILES: O(C(=O)n1nc(OCC)c(c1Cc1ccccc1)C(=O)OC(C)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: 9.606 ± 0.007 Å
• b: 10.722 ± 0.008 Å
• c: 11.989 ± 0.009 Å
• α: 71.178 ± 0.013°
• β: 71.546 ± 0.016°
• γ: 64.928 ± 0.014°
• Cell volume: 1035.1 ± 1.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.1561
• Residual factor for significantly intense reflections: 0.0778
• Weighted residual factors for significantly intense reflections: 0.1829
• Weighted residual factors for all reflections included in the refinement: 0.2272
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No