Information card for entry 7115032

Structure parameters

• Formula: C13 H19 N O6
• Calculated formula: C13 H19 N O6
• SMILES: O=C1[C@@H]2ON([C@@H](C=C2)C1(OC)OC)C(=O)OC(C)(C)C.O=C1[C@H]2ON([C@H](C=C2)C1(OC)OC)C(=O)OC(C)(C)C
• Title of publication: The hetero Diels–Alder reactions of masked o-benzoquinones with nitroso compounds
• Authors of publication: Lin, Ken-Ching; Liao, Chun-Chen
• Journal of publication: Chemical Communications
• Year of publication: 2001
• Journal issue: 17
• Pages of publication: 1624
• a: 12.035 ± 0.002 Å
• b: 6.288 ± 0.002 Å
• c: 19.541 ± 0.004 Å
• α: 90°
• β: 100.71 ± 0.02°
• γ: 90°
• Cell volume: 1453 ± 0.6 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0617
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for all reflections: 0.1348
• Weighted residual factors for significantly intense reflections: 0.1249
• Goodness-of-fit parameter for all reflections: 1.134
• Goodness-of-fit parameter for significantly intense reflections: 1.264
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No