Information card for entry 7101649

Structure parameters

• Formula: C21.5 H21.5 Br Cl1.5 N2 O3
• Calculated formula: C21.5 H21.5 Br Cl1.5 N2 O3
• SMILES: [C@@]1(C(=O)Nc2c(Br)cccc12)(C(=O)N1[C@@H](CCC1)COC)c1ccccc1.C(Cl)(Cl)Cl
• Title of publication: The remarkable effect of the 7-substituent in the diastereoselective oxidative rearrangement of indoles: asymmetric synthesis of 3,3-disubstituted oxindoles.
• Authors of publication: Lachia, Mathilde; Poriel, Cyril; Slawin, Alexandra M Z; Moody, Christopher J
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2007
• Journal issue: 3
• Pages of publication: 286 - 288
• a: 9.6437 ± 0.00019 Å
• b: 12.4445 ± 0.0012 Å
• c: 18.3737 ± 0.0017 Å
• α: 90°
• β: 102.099 ± 0.003°
• γ: 90°
• Cell volume: 2156.1 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1471
• Residual factor for significantly intense reflections: 0.0858
• Weighted residual factors for significantly intense reflections: 0.133
• Weighted residual factors for all reflections included in the refinement: 0.1574
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No