Information card for entry 4022834

Structure parameters

• Common name: Compound-39e
• Formula: C16 H18 N2 O2
• Calculated formula: C16 H18 N2 O2
• SMILES: n1(cnc2CCCC(c12)C(=O)OC)Cc1ccccc1
• Title of publication: Preparation and Diels-Alder Chemistry of 4-Vinylimidazoles
• Authors of publication: Carl J. Lovely; Hongwang Du; Rasapalli Sivappa; Manojkumar R. Bhandari; Yong He; H. V. Rasika Dias
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 3741 - 3749
• a: 7.8332 ± 0.0004 Å
• b: 19.6684 ± 0.0009 Å
• c: 9.8075 ± 0.0005 Å
• α: 90°
• β: 113.35 ± 0.001°
• γ: 90°
• Cell volume: 1387.26 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0423
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.1052
• Weighted residual factors for all reflections included in the refinement: 0.1078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No