Information card for entry 1505847

Structure parameters

• Formula: C16 H18 O4
• Calculated formula: C16 H18 O4
• SMILES: c1([C@@H]2[C@@]3(OC(=O)C2)C(=O)CCCC3)ccc(OC)cc1.c1([C@H]2[C@]3(OC(=O)C2)C(=O)CCCC3)ccc(OC)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: 10.3385 ± 0.0017 Å
• b: 15.144 ± 0.003 Å
• c: 9.3743 ± 0.0015 Å
• α: 90°
• β: 109.245 ± 0.003°
• γ: 90°
• Cell volume: 1385.7 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• 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: 0.0791
• Residual factor for significantly intense reflections: 0.0638
• Weighted residual factors for significantly intense reflections: 0.1432
• Weighted residual factors for all reflections included in the refinement: 0.1511
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No