Information card for entry 4112404

Structure parameters

• Formula: C19 H17 Br N4 O6
• Calculated formula: C19 H17 Br N4 O6
• SMILES: Brc1c(C)nc(cc1)N[C@H]1CC[C@H](C=C1)OC(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O
• Title of publication: Catalytic, Highly Enantio, and Diastereoselective Nitroso Diels-Alder Reaction
• Authors of publication: Yuhei Yamamoto; Hisashi Yamamoto
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 4128 - 4129
• a: 7.5035 ± 0.0015 Å
• b: 8.0281 ± 0.0016 Å
• c: 16.113 ± 0.003 Å
• α: 90°
• β: 93.876 ± 0.004°
• γ: 90°
• Cell volume: 968.4 ± 0.3 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0362
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0719
• Weighted residual factors for all reflections included in the refinement: 0.0728
• Goodness-of-fit parameter for all reflections included in the refinement: 0.958
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No