Information card for entry 4030324

Structure parameters

• Formula: C26 H20 N2 O3
• Calculated formula: C26 H20 N2 O3
• SMILES: O(C(=O)[C@]1([C@@H](c2ccccc2)C(c2ccccc2)=N1)C(=O)n1c2c(cc1)cccc2)C.O(C(=O)[C@@]1([C@H](c2ccccc2)C(c2ccccc2)=N1)C(=O)n1c2c(cc1)cccc2)C
• Title of publication: Pseudopericyclic 1,5- versus Pericyclic 1,4- and 1,6-Electrocyclization in Electron-Poor 4-Aryl-2-azabuta-1,3-dienes: Indole Synthesis from 2H-Azirines and Diazo Compounds.
• Authors of publication: Novikov, Mikhail S.; Khlebnikov, Alexander F.; Rostovskii, Nikolai V.; Tcyrulnikov, Sergei; Suhanova, Anna A.; Zavyalov, Kirill V.; Yufit, Dmitry S.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 80
• Journal issue: 1
• Pages of publication: 18
• a: 12.5026 ± 0.0004 Å
• b: 13.2431 ± 0.0003 Å
• c: 12.5514 ± 0.0004 Å
• α: 90°
• β: 99.25 ± 0.003°
• γ: 90°
• Cell volume: 2051.15 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.054
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.0864
• Weighted residual factors for all reflections included in the refinement: 0.0939
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No