Information card for entry 1518577

Structure parameters

• Formula: C26 H21 N3 O4 S
• Calculated formula: C26 H21 N3 O4 S
• SMILES: S=C1O[C@]2([C@]3(N1)C(=O)N(Cc1ccccc1)CC(=O)N3c1c([C@@H]2O)cccc1)c1ccccc1.S=C1O[C@@]2([C@@]3(N1)C(=O)N(Cc1ccccc1)CC(=O)N3c1c([C@H]2O)cccc1)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: 13.7112 ± 0.0003 Å
• b: 7.9341 ± 0.0002 Å
• c: 22.1644 ± 0.0005 Å
• α: 90°
• β: 101.626 ± 0.001°
• γ: 90°
• Cell volume: 2361.71 ± 0.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0411
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.1046
• Weighted residual factors for all reflections included in the refinement: 0.1089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No