Information card for entry 4034626

Structure parameters

• Formula: C22 H16 N2 O
• Calculated formula: C22 H16 N2 O
• SMILES: O1/N=C/[C@@H]([C@]21C(=Nc1c2cccc1)c1ccccc1)c1ccccc1.O1/N=C/[C@H]([C@@]21C(=Nc1c2cccc1)c1ccccc1)c1ccccc1
• Title of publication: Synthesis of Spiro[indole-3,5'-isoxazoles] with Anticancer Activity via a Formal [4 + 1]-Spirocyclization of Nitroalkenes to Indoles.
• Authors of publication: Aksenov, Alexander V.; Aksenov, Dmitrii A.; Arutiunov, Nikolai A.; Aksenov, Nicolai A.; Aleksandrova, Elena V.; Zhao, Zhenze; Du, Liqin; Kornienko, Alexander; Rubin, Michael
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 11
• Pages of publication: 7123 - 7137
• a: 11.1571 ± 0.0002 Å
• b: 12.454 ± 0.0002 Å
• c: 11.9 ± 0.0002 Å
• α: 90°
• β: 90.045 ± 0.001°
• γ: 90°
• Cell volume: 1653.51 ± 0.05 ų
• Cell temperature: 149.99 ± 0.1 K
• Ambient diffraction temperature: 149.99 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0483
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1197
• Weighted residual factors for all reflections included in the refinement: 0.1221
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No