Information card for entry 1502237

Structure parameters

• Formula: C32 H27 N3 O7
• Calculated formula: C32 H27 N3 O7
• SMILES: N1(C(=O)[C@@]2(c3ccccc13)[C@@](C=C([C@H]2c1ccc(N(=O)=O)cc1)C(=O)OCC)(C#N)C(=O)OCC)Cc1ccccc1.N1(C(=O)[C@]2(c3ccccc13)[C@](C=C([C@@H]2c1ccc(N(=O)=O)cc1)C(=O)OCC)(C#N)C(=O)OCC)Cc1ccccc1
• Title of publication: Highly regio- and diastereoselective construction of spirocyclopenteneoxindoles through phosphine-catalyzed [3 + 2] annulation of Morita-Baylis-Hillman carbonates with isatylidene malononitriles.
• Authors of publication: Deng, Hong-Ping; Wei, Yin; Shi, Min
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 13
• Pages of publication: 3348 - 3351
• a: 16.2244 ± 0.0016 Å
• b: 13.6922 ± 0.0014 Å
• c: 13.2558 ± 0.0013 Å
• α: 90°
• β: 109.666 ± 0.002°
• γ: 90°
• Cell volume: 2773 ± 0.5 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0514
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.1098
• Weighted residual factors for all reflections included in the refinement: 0.1214
• Goodness-of-fit parameter for all reflections included in the refinement: 0.895
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No