Information card for entry 7220778

Structure parameters

• Formula: C21 H19 N O2
• Calculated formula: C21 H19 N O2
• SMILES: c12ccccc1[C@@]1(C(=O)N2C)C=C(C(=O)[C@H](C1)C)c1ccccc1.c12ccccc1[C@]1(C(=O)N2C)C=C(C(=O)[C@@H](C1)C)c1ccccc1
• Title of publication: Assembly of 3-allyl-3-ethynyl-oxindole motifs via palladium(II)-catalyzed quaternary allylation of 3-ethynyl-3-OBoc-oxindoles
• Authors of publication: Nandarapu, Kumarswamyreddy; Muthuraj, Prakash; Samydurai, Jayakumar; Venkitasamy, KESAVAN
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 10.2226 ± 0.0014 Å
• b: 12.3427 ± 0.0015 Å
• c: 13.1761 ± 0.0018 Å
• α: 90°
• β: 100.86 ± 0.003°
• γ: 90°
• Cell volume: 1632.7 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.094
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1251
• Weighted residual factors for all reflections included in the refinement: 0.1531
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No