Information card for entry 1555497

Structure parameters

• Formula: C25 H22 Cl N O2
• Calculated formula: C25 H22 Cl N O2
• SMILES: Clc1ccc([C@H]([C@@]2(O)C(=O)N(c3c2cccc3)Cc2ccc(cc2)C)C=C)cc1
• Title of publication: Asymmetric Organocatalytic Wittig [2,3]-Rearrangement of Oxindoles.
• Authors of publication: Ošeka, Maksim; Kimm, Mariliis; Kaabel, Sandra; Järving, Ivar; Rissanen, Kari; Kanger, Tõnis
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 6
• Pages of publication: 1358 - 1361
• a: 10.8203 ± 0.0002 Å
• b: 8.0501 ± 0.0001 Å
• c: 11.8593 ± 0.0002 Å
• α: 90°
• β: 90.3984 ± 0.001°
• γ: 90°
• Cell volume: 1032.97 ± 0.03 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0528
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0846
• Weighted residual factors for all reflections included in the refinement: 0.0912
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No