Information card for entry 1518575

Structure parameters

• Formula: C26 H22 N2 O4
• Calculated formula: C26 H22 N2 O4
• SMILES: O[C@H]1[C@@]2(O[C@@]32N(c2ccccc12)C(=O)CN(C3=O)Cc1ccccc1)c1c(cccc1)C.O[C@@H]1[C@]2(O[C@]32N(c2ccccc12)C(=O)CN(C3=O)Cc1ccccc1)c1c(cccc1)C
• 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: 8.1999 ± 0.0005 Å
• b: 23.636 ± 0.0014 Å
• c: 10.7112 ± 0.0006 Å
• α: 90°
• β: 97.847 ± 0.003°
• γ: 90°
• Cell volume: 2056.5 ± 0.2 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: 0.0422
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.1026
• Weighted residual factors for all reflections included in the refinement: 0.1056
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No