Information card for entry 4030325

Structure parameters

• Chemical name: Dimethyl 2-(2,3-diphenyl-1H-indol-1-yl)malonate
• Formula: C25 H21 N O4
• Calculated formula: C25 H21 N O4
• SMILES: O(C(=O)C(n1c(c(c2c1cccc2)c1ccccc1)c1ccccc1)C(=O)OC)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: 15.8984 ± 0.0004 Å
• b: 12.9658 ± 0.0003 Å
• c: 19.5357 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4027 ± 0.17 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0766
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0883
• Weighted residual factors for all reflections included in the refinement: 0.1109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No