Information card for entry 1508084

Structure parameters

• Formula: C25 H21 Br N2 O3
• Calculated formula: C25 H21 Br N2 O3
• SMILES: Brc1ccc(cc1)[C@H]1N[C@H]([C@@H]([C@@]21c1ccccc1NC2=O)c1ccccc1)C(=O)OC
• Title of publication: Highly enantioselective synthesis and cellular evaluation of spirooxindoles inspired by natural products.
• Authors of publication: Antonchick, Andrey P.; Gerding-Reimers, Claas; Catarinella, Mario; Schürmann, Markus; Preut, Hans; Ziegler, Slava; Rauh, Daniel; Waldmann, Herbert
• Journal of publication: Nature chemistry
• Year of publication: 2010
• Journal volume: 2
• Journal issue: 9
• Pages of publication: 735 - 740
• a: 10.2485 ± 0.0005 Å
• b: 11.2076 ± 0.0004 Å
• c: 18.7161 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2149.75 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0296
• Residual factor for significantly intense reflections: 0.0248
• Weighted residual factors for significantly intense reflections: 0.0554
• Weighted residual factors for all reflections included in the refinement: 0.056
• Goodness-of-fit parameter for all reflections included in the refinement: 0.972
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No