Information card for entry 1506694

Structure parameters

• Common name: 3-oxooctahydro-1-benzofuran-2-carboxylate
• Formula: C18 H22 N2 O6
• Calculated formula: C18 H22 N2 O6
• SMILES: O1[C@H](C(=O)OCC)C(=O)[C@]2([C@]1(Nc1ccc(cc1)N(=O)=O)CCCC2)C.O1[C@@H](C(=O)OCC)C(=O)[C@@]2([C@@]1(Nc1ccc(cc1)N(=O)=O)CCCC2)C
• Title of publication: Regioselective nucleophilic addition to carbonyl ylide intermediates: a novel diastereoselective synthesis of cycloalkyl fused furan-3-ones.
• Authors of publication: Muthusamy, Sengodagounder; Gnanaprakasam, Boopathy; Suresh, Eringathodi
• Journal of publication: Organic letters
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 21
• Pages of publication: 4577 - 4580
• a: 6.6119 ± 0.0009 Å
• b: 10.4176 ± 0.0014 Å
• c: 13.0721 ± 0.0017 Å
• α: 91.049 ± 0.003°
• β: 95.024 ± 0.003°
• γ: 95.584 ± 0.003°
• Cell volume: 892.4 ± 0.2 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.155
• Residual factor for significantly intense reflections: 0.0778
• Weighted residual factors for significantly intense reflections: 0.1642
• Weighted residual factors for all reflections included in the refinement: 0.2211
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No