Information card for entry 1504813

Structure parameters

• Formula: C30 H34.5 N2 O5.25 S
• Calculated formula: C30 H34.496 N2 O5.248 S
• SMILES: O=C1N(c2c([C@@]1(Cc1ccccc1)[C@H](NC(=O)OC(C)(C)C)c1sccc1)cccc2)C(=O)OC(C)(C)C.O
• Title of publication: Organocatalytic stereoselective mannich reaction of 3-substituted oxindoles.
• Authors of publication: Tian, Xu; Jiang, Kun; Peng, Jing; Du, Wei; Chen, Ying-Chun
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 16
• Pages of publication: 3583 - 3586
• a: 10.6584 ± 0.0003 Å
• b: 9.087 ± 0.0003 Å
• c: 15.1023 ± 0.0005 Å
• α: 90°
• β: 103.882 ± 0.001°
• γ: 90°
• Cell volume: 1419.98 ± 0.08 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 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: 0.0342
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0762
• Weighted residual factors for all reflections included in the refinement: 0.0848
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No