Information card for entry 1556119

Structure parameters

• Common name: boeyz10
• Formula: C10 H16 O3
• Calculated formula: C10 H16 O3
• SMILES: O1C(=O)[C@@H]2[C@H](C1)[C@@H]([C@H](O)[C@@H](C2)C)C.O1C(=O)[C@H]2[C@@H](C1)[C@H]([C@@H](O)[C@H](C2)C)C
• Title of publication: Diels-Alder reactions of cyclic isoimidium salts.
• Authors of publication: Boeckman, Jr, Robert K; Miller, Yan; Ryder, Todd R.
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 20
• Pages of publication: 4524 - 4527
• a: 5.2334 ± 0.0007 Å
• b: 15.5632 ± 0.0019 Å
• c: 11.7443 ± 0.0015 Å
• α: 90°
• β: 91.016 ± 0.002°
• γ: 90°
• Cell volume: 956.4 ± 0.2 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 3
• 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: 0.0505
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.1054
• Weighted residual factors for all reflections included in the refinement: 0.1137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No