Information card for entry 7216904

Structure parameters

• Chemical name: cis-7,7-ethylenedioxospiro[5,5]undecan-3-en-1-yl p-nitrobenzoate
• Formula: C20 H23 N O6
• Calculated formula: C20 H23 N O6
• SMILES: O1CCOC21CCCC[C@]12CC=CC[C@H]1OC(=O)c1ccc(N(=O)=O)cc1.O1CCOC21CCCC[C@@]12CC=CC[C@@H]1OC(=O)c1ccc(N(=O)=O)cc1
• Title of publication: Synthesis of α-hydroxy and α-oxospiranes through ruthenium(II)-catalyzed ring-closing metathesis
• Authors of publication: Aburel, Pompiliu S.; Rømming, Christian; Ma, Kuangbiao; Undheim, Kjell
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2001
• Journal issue: 12
• Pages of publication: 1458
• a: 6.856 ± 0.0007 Å
• b: 12.8358 ± 0.0014 Å
• c: 20.535 ± 0.002 Å
• α: 90°
• β: 96.055 ± 0.004°
• γ: 90°
• Cell volume: 1797 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0637
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.124
• Weighted residual factors for all reflections included in the refinement: 0.136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No