Information card for entry 4027444

Structure parameters

• Formula: C22 H23 N O5
• Calculated formula: C22 H23 N O5
• SMILES: C1(=CCN2C3=C1CCCC[C@@]3([C@H](C2=O)CC(=O)O)C(=O)OC)c1ccccc1.C1(=CCN2C3=C1CCCC[C@]3([C@@H](C2=O)CC(=O)O)C(=O)OC)c1ccccc1
• Title of publication: Assembly of Four Diverse Heterocyclic Libraries Enabled by Prins Cyclization, Au-Catalyzed Enyne Cycloisomerization, and Automated Amide Synthesis
• Authors of publication: Jiayue Cui; David I. Chai; Christopher Miller; Jason Hao; Christopher Thomas; JingQi Wang; Karl A. Scheidt; Sergey A. Kozmin
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 7435 - 7470
• a: 9.157 ± 0.004 Å
• b: 11.436 ± 0.005 Å
• c: 11.83 ± 0.005 Å
• α: 111.732 ± 0.008°
• β: 92.678 ± 0.007°
• γ: 111.409 ± 0.008°
• Cell volume: 1047.4 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1081
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.1243
• Weighted residual factors for all reflections included in the refinement: 0.1349
• Goodness-of-fit parameter for all reflections included in the refinement: 0.801
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No