Information card for entry 7127102

Structure parameters

• Formula: C25 H40 N2 O8
• Calculated formula: C25 H40 N2 O8
• SMILES: O1C(=O)[C@@H]([C@H]2[C@H]1[C@H]1O[C@@]1(C[C@@H]1OC(=O)C(=C1)CC[C@@H]1O[C@]1(CC2)C)C)CN1CCN(CC1)C.O.O
• Title of publication: Chemical modification of ovatodiolide revealed a promising amino-prodrug with improved pharmacokinetic profile.
• Authors of publication: Xiang, Junhong; Zhang, Xuemei; Wang, Dehong; Li, Jiaxin; Li, Qiuying; Wang, Qin; Ding, Yahui; Chen, Tianyang; Sun, Yuanjun; Bao, Shiqi; Chen, Jing; Li, Dongmei; Wang, Liang; Chen, Yue
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 75
• Pages of publication: 11018 - 11021
• a: 10.65993 ± 0.00006 Å
• b: 11.44033 ± 0.00005 Å
• c: 11.66689 ± 0.00006 Å
• α: 90°
• β: 113.252 ± 0.0006°
• γ: 90°
• Cell volume: 1307.25 ± 0.013 ų
• Cell temperature: 294.15 K
• Ambient diffraction temperature: 294.15 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: 0.0323
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0908
• Weighted residual factors for all reflections included in the refinement: 0.0911
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No