Information card for entry 1507362

Structure parameters

• Formula: C14 H19 N3 O6 S
• Calculated formula: C14 H19 N3 O6 S
• SMILES: S(=O)(=O)(n1cnc2[C@@H](C(=O)OCC)[C@@H]3C(=O)OC[C@H]3Cc12)N(C)C.S(=O)(=O)(n1cnc2[C@H](C(=O)OCC)[C@H]3C(=O)OC[C@@H]3Cc12)N(C)C
• Title of publication: Intramolecular Diels-Alder reactions of 4-vinylimidazoles.
• Authors of publication: He, Yong; Chen, Yingzhong; Wu, Haiyan; Lovely, Carl J.
• Journal of publication: Organic letters
• Year of publication: 2003
• Journal volume: 5
• Journal issue: 20
• Pages of publication: 3623 - 3626
• a: 10.108 ± 0.002 Å
• b: 10.2 ± 0.002 Å
• c: 10.505 ± 0.002 Å
• α: 63.23 ± 0.03°
• β: 65.55 ± 0.03°
• γ: 64.1 ± 0.03°
• Cell volume: 837.5 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0703
• Residual factor for significantly intense reflections: 0.0639
• Weighted residual factors for all reflections: 0.1819
• Weighted residual factors for significantly intense reflections: 0.1724
• Goodness-of-fit parameter for all reflections: 1.048
• Goodness-of-fit parameter for significantly intense reflections: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No