Information card for entry 1512195

Structure parameters

• Formula: C29 H31 N3 O6
• Calculated formula: C29 H31 N3 O6
• SMILES: O1[C@]2(O)[C@@H](O)[C@H]3[C@](C1)([C@H]1[C@@]42[C@H](O)[C@H](C(=C)C4=O)CC1)[C@@H](n1nnc(c1)c1ccccc1)C=CC3(C)C.OC
• Title of publication: Overcoming Synthetic Challenges of Oridonin A-Ring Structural Diversification: Regio- and Stereoselective Installation of Azides and 1,2,3-Triazoles at the C-1, C-2, or C-3 Position
• Authors of publication: Ding, Chunyong; Zhang, Yusong; Chen, Haijun; Wild, Christopher; Wang, Tianzhi; White, Mark A.; Shen, Qiang; Zhou, Jia
• Journal of publication: Organic Letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 14
• Pages of publication: 3718
• a: 6.2382 ± 0.0006 Å
• b: 13.1872 ± 0.0011 Å
• c: 15.828 ± 0.0014 Å
• α: 90°
• β: 92.814 ± 0.007°
• γ: 90°
• Cell volume: 1300.5 ± 0.2 ų
• Cell temperature: 263 K
• Ambient diffraction temperature: 263 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0472
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for all reflections: 0.1201
• Weighted residual factors for significantly intense reflections: 0.1182
• Weighted residual factors for all reflections included in the refinement: 0.1201
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9847
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No