Information card for entry 1505887

Structure parameters

• Formula: C14 H18 N2 O5
• Calculated formula: C14 H18 N2 O5
• SMILES: N(C)(C)c1ccc(cc1)/C=C(N(=O)=O)\C(O)C(=O)OCC
• Title of publication: Hydroxyalkylation of conjugated nitroalkenes with activated nonenolizable carbonyl compounds.
• Authors of publication: Deb, Indubhusan; Dadwal, Mamta; Mobin, Shaikh M.; Namboothiri, Irishi N. N.
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 6
• Pages of publication: 1201 - 1204
• a: 6.02 ± 0.0007 Å
• b: 15.08 ± 0.0013 Å
• c: 16.371 ± 0.0011 Å
• α: 90°
• β: 92.672 ± 0.003°
• γ: 90°
• Cell volume: 1484.6 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1566
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1108
• Weighted residual factors for all reflections included in the refinement: 0.1383
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No