Information card for entry 7243055

Structure parameters

• Common name: cyclic diester
• Chemical name: 2c
• Formula: C15 H24 O5
• Calculated formula: C15 H24 O5
• SMILES: O([C@@]1(CCC(C[C@@H]1C(=C)C)(C(=O)OC)C(=O)OC)C)C.O([C@]1(CCC(C[C@H]1C(=C)C)(C(=O)OC)C(=O)OC)C)C
• Title of publication: Bi(OTf)3-catalysed intramolecular cyclisation of unsaturated acetals
• Authors of publication: Saget, Raphaël; Jaunky, Piotr; Duñach, Elisabet
• Journal of publication: RSC Advances
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 34
• Pages of publication: 21066 - 21072
• a: 16.7684 ± 0.0002 Å
• b: 7.5872 ± 0.0001 Å
• c: 12.5827 ± 0.0002 Å
• α: 90°
• β: 93.71 ± 0.001°
• γ: 90°
• Cell volume: 1597.48 ± 0.04 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 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: 0.0557
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1507
• Weighted residual factors for all reflections included in the refinement: 0.1562
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No