Information card for entry 1517409

Structure parameters

• Formula: C15 H23 N O3
• Calculated formula: C15 H23 N O3
• SMILES: O[C@@H]1[C@H]2O[C@@]2(CCC=C(CC[C@@H]1C(=C)C(=O)N)C)C
• Title of publication: Total syntheses of parthenolide and its analogues with macrocyclic stereocontrol.
• Authors of publication: Long, Jing; Zhang, Shan-Feng; Wang, Pan-Pan; Zhang, Xue-Mei; Yang, Zhong-Jin; Zhang, Quan; Chen, Yue
• Journal of publication: Journal of medicinal chemistry
• Year of publication: 2014
• Journal volume: 57
• Journal issue: 16
• Pages of publication: 7098 - 7112
• a: 11.012 ± 0.002 Å
• b: 11.015 ± 0.002 Å
• c: 12.183 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1477.8 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0541
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.0801
• Weighted residual factors for all reflections included in the refinement: 0.0856
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No