Information card for entry 4029930

Structure parameters

• Formula: C17 H22 N2 O7
• Calculated formula: C17 H22 N2 O7
• SMILES: O1C(OC[C@]2(OC=C([C@@H]([C@@H]12)c1occc1)N(=O)=O)N1CCOCC1)(C)C.O1C(OC[C@@]2(OC=C([C@H]([C@H]12)c1occc1)N(=O)=O)N1CCOCC1)(C)C
• Title of publication: β-Aryl-α-nitro-α,β-enals as Heterodienes and Dienophiles.
• Authors of publication: Lago-Santomé, Hugo; Martínez-Bescos, Patricia; Fernández-González, Marta; Ozores-Viturro, Lidia; Cagide-Fagín, Fernando; Alonso, Ricardo
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 18
• Pages of publication: 8645 - 8651
• a: 11.0213 ± 0.0003 Å
• b: 17.4606 ± 0.0004 Å
• c: 8.8968 ± 0.0004 Å
• α: 90°
• β: 99.669 ± 0.001°
• γ: 90°
• Cell volume: 1687.77 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0384
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0824
• Weighted residual factors for all reflections included in the refinement: 0.0851
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No