Information card for entry 1505848

Structure parameters

• Formula: C21 H18 Br N O4
• Calculated formula: C21 H18 Br N O4
• SMILES: Brc1cc2c(N(CC=C)C(=O)[C@]32OC(=O)C[C@@H]3c2ccc(OC)cc2)cc1.Brc1cc2c(N(CC=C)C(=O)[C@@]32OC(=O)C[C@H]3c2ccc(OC)cc2)cc1
• Title of publication: N-heterocyclic carbene catalyzed reaction of enals and 1,2-dicarbonyl compounds: stereoselective synthesis of spiro gamma-butyrolactones.
• Authors of publication: Nair, Vijay; Vellalath, Sreekumar; Poonoth, Manojkumar; Mohan, Resmi; Suresh, Eringathodi
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 3
• Pages of publication: 507 - 509
• a: 10.372 ± 0.003 Å
• b: 10.387 ± 0.003 Å
• c: 17.53 ± 0.005 Å
• α: 90°
• β: 98.978 ± 0.005°
• γ: 90°
• Cell volume: 1865.4 ± 0.9 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• 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: 0.1141
• Residual factor for significantly intense reflections: 0.069
• Weighted residual factors for significantly intense reflections: 0.1968
• Weighted residual factors for all reflections included in the refinement: 0.2551
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No