Information card for entry 7127103

Structure parameters

• Formula: C25 H36 N2 O4
• Calculated formula: C25 H36.5 N2 O4
• SMILES: O1C(=O)C2=C[C@@H]1C/C(=C/[C@H]1OC(=O)[C@@H]([C@@H]1CC/C(=C/CC2)C)CN1CCN(CC1)C)C
• 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: 13.93601 ± 0.00006 Å
• b: 13.66097 ± 0.00008 Å
• c: 14.35128 ± 0.00007 Å
• α: 90°
• β: 92.6127 ± 0.0004°
• γ: 90°
• Cell volume: 2729.35 ± 0.02 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.1229
• Residual factor for significantly intense reflections: 0.1223
• Weighted residual factors for significantly intense reflections: 0.3198
• Weighted residual factors for all reflections included in the refinement: 0.3221
• Goodness-of-fit parameter for all reflections included in the refinement: 1.607
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No