Information card for entry 1518576

Structure parameters

• Formula: C25 H21 N5 O4
• Calculated formula: C25 H21 N5 O4
• SMILES: O[C@]12[C@](N=N#N)(c3ccccc3)[C@@H](O)c3ccccc3N1C(=O)CN(C2=O)Cc1ccccc1.O[C@@]12[C@@](N=N#N)(c3ccccc3)[C@H](O)c3ccccc3N1C(=O)CN(C2=O)Cc1ccccc1
• 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: 15.0058 ± 0.0002 Å
• b: 16.0652 ± 0.0002 Å
• c: 9.235 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2226.29 ± 0.05 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0424
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.1126
• Weighted residual factors for all reflections included in the refinement: 0.1165
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No