Information card for entry 1518573

Structure parameters

• Formula: C25 H20 N2 O4
• Calculated formula: C25 H20 N2 O4
• SMILES: O=C1N2[C@@]3(O[C@]3(c3ccccc3)[C@@H](O)c3ccccc23)C(=O)N(Cc2ccccc2)C1.O=C1N2[C@]3(O[C@@]3(c3ccccc3)[C@H](O)c3ccccc23)C(=O)N(Cc2ccccc2)C1
• 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: 10.359 ± 0.003 Å
• b: 8.616 ± 0.002 Å
• c: 22.998 ± 0.005 Å
• α: 90°
• β: 98.931 ± 0.014°
• γ: 90°
• Cell volume: 2027.8 ± 0.9 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0836
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.133
• Weighted residual factors for all reflections included in the refinement: 0.1563
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No