Information card for entry 1518578

Structure parameters

• Formula: C25 H22 N2 O5
• Calculated formula: C25 H22 N2 O5
• SMILES: O=C1N(Cc2ccccc2)CC(=O)N2[C@]1(O)[C@@](O)(c1ccccc1)[C@@H](O)c1c2cccc1.O=C1N(Cc2ccccc2)CC(=O)N2[C@@]1(O)[C@](O)(c1ccccc1)[C@H](O)c1c2cccc1
• 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: 12.2086 ± 0.0002 Å
• b: 8.2983 ± 0.0001 Å
• c: 20.1576 ± 0.0004 Å
• α: 90°
• β: 94.952 ± 0.001°
• γ: 90°
• Cell volume: 2034.56 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0403
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.1031
• Weighted residual factors for all reflections included in the refinement: 0.111
• Goodness-of-fit parameter for all reflections included in the refinement: 0.844
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No