Information card for entry 1512312

Structure parameters

• Formula: C29 H30 Br N O6
• Calculated formula: C29 H30 Br N O6
• SMILES: Brc1cc2c(N(C(=O)[C@@]32[C@H](C(=O)OC(C)(C)C)CC(=O)C\3=C\c2ccccc2)C(=O)OC(C)(C)C)cc1.Brc1cc2c(N(C(=O)[C@]32[C@@H](C(=O)OC(C)(C)C)CC(=O)C\3=C\c2ccccc2)C(=O)OC(C)(C)C)cc1
• Title of publication: Stereoselective Synthesis of Five-Membered Spirooxindoles through Tomita Zipper Cyclization.
• Authors of publication: Ramachary, D. B.; Venkaiah, Chintalapudi; Krishna, Patoju M.
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 18
• Pages of publication: 4714 - 4717
• a: 12.203 ± 0.0003 Å
• b: 15.6497 ± 0.0003 Å
• c: 14.7753 ± 0.0003 Å
• α: 90°
• β: 100.794 ± 0.002°
• γ: 90°
• Cell volume: 2771.76 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.095
• Residual factor for significantly intense reflections: 0.0901
• Weighted residual factors for significantly intense reflections: 0.2342
• Weighted residual factors for all reflections included in the refinement: 0.239
• Goodness-of-fit parameter for all reflections included in the refinement: 1.732
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No