Information card for entry 4030555

Structure parameters

• Formula: C21 H22 N2 O
• Calculated formula: C21 H22 N2 O
• SMILES: O(c1cc2N3[C@@H]([C@]4(c5ccccc5N=C4C)Cc2cc1)CCC3)C.O(c1cc2N3[C@H]([C@@]4(c5ccccc5N=C4C)Cc2cc1)CCC3)C
• Title of publication: C-H Bond Functionalization via [1,5]-Hydride Shift/Cyclization Sequence: Approach to Spiroindolenines.
• Authors of publication: Wang, Peng-Fei; Jiang, Chun-Huan; Wen, Xiaoan; Xu, Qing-Long; Sun, Hongbin
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 2
• Pages of publication: 1155
• a: 9.457 ± 0.0019 Å
• b: 12.543 ± 0.003 Å
• c: 14.467 ± 0.003 Å
• α: 90°
• β: 94.72 ± 0.03°
• γ: 90°
• Cell volume: 1710.2 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1432
• Residual factor for significantly intense reflections: 0.0662
• Weighted residual factors for significantly intense reflections: 0.1469
• Weighted residual factors for all reflections included in the refinement: 0.1837
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No