Information card for entry 1518574

Structure parameters

• Formula: C26 H22 N2 O4
• Calculated formula: C26 H22 N2 O4
• SMILES: O1[C@@]23N(C(=O)CN(C3=O)Cc3ccccc3)c3ccccc3[C@H](O)[C@@]12c1ccc(C)cc1.O1[C@]23N(C(=O)CN(C3=O)Cc3ccccc3)c3ccccc3[C@@H](O)[C@]12c1ccc(C)cc1
• 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: 8.5149 ± 0.0001 Å
• b: 11.4869 ± 0.0002 Å
• c: 11.4981 ± 0.0002 Å
• α: 90.53 ± 0.001°
• β: 111.599 ± 0.001°
• γ: 91.352 ± 0.001°
• Cell volume: 1045.17 ± 0.03 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0432
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.1093
• Weighted residual factors for all reflections included in the refinement: 0.1133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No