Information card for entry 1518580

Structure parameters

• Formula: C25 H19 N3 O4
• Calculated formula: C25 H19 N3 O4
• SMILES: O=C1N([C@H]2[C@]3(N(c4ccccc4[C@@]3(O)NC2=O)C1=O)c1ccccc1)Cc1ccccc1
• 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: 8.2122 ± 0.0001 Å
• b: 14.1107 ± 0.0003 Å
• c: 17.9598 ± 0.0003 Å
• α: 100.563 ± 0.001°
• β: 95.565 ± 0.001°
• γ: 90.101 ± 0.001°
• Cell volume: 2035.86 ± 0.06 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: 0.055
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1134
• Weighted residual factors for all reflections included in the refinement: 0.1207
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No