Information card for entry 4022831

Structure parameters

• Common name: Compound-29a
• Formula: C22 H19 N3 O4 S
• Calculated formula: C22 H19 N3 O4 S
• SMILES: S(=O)(=O)(N1C=NC2=CC[C@H]3[C@@H]([C@H]12)C(=O)N(C3=O)c1ccccc1)c1ccc(cc1)C
• 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: 11.2389 ± 0.0011 Å
• b: 11.9684 ± 0.001 Å
• c: 14.7992 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1990.7 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0374
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0755
• Weighted residual factors for all reflections included in the refinement: 0.0791
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No