Information card for entry 1518579

Structure parameters

• Formula: C25 H19 N3 O4
• Calculated formula: C25 H19 N3 O4
• SMILES: N1C2(N(C(=O)C(=O)N(CC1=O)Cc1ccccc1)c1ccccc1C2=O)c1ccccc1
• Title of publication: Intramolecular Cycloadditions of Photogenerated Azaxylylenes with Oxadiazoles Provide Direct Access to Versatile Polyheterocyclic Ketopiperazines Containing a Spiro-oxirane Moiety.
• Authors of publication: Kumar, N. N. Bhuvan; Kuznetsov, Dmitry M.; Kutateladze, Andrei G.
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 3
• Pages of publication: 438 - 441
• a: 25.4401 ± 0.0006 Å
• b: 25.4401 ± 0.0006 Å
• c: 14.9071 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9647.9 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0738
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1433
• Weighted residual factors for all reflections included in the refinement: 0.1747
• Goodness-of-fit parameter for all reflections included in the refinement: 0.638
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No