Information card for entry 7229476

Structure parameters

• Formula: C29 H36 O6
• Calculated formula: C29 H36 O6
• SMILES: O=C(OCC)C.O(C)c1c(O)c(C(=O)[C@@H]2[C@@H](c3ccccc3)[C@@H]3C(=C[C@H]2[C@H](C3)C(C)C)C)c(OC)cc1O
• Title of publication: Isolation, structure elucidation, and KDD study of (−)-Celosine, a new skeleton with potent anti-atherosclerosis activity
• Authors of publication: Sun, Zhenliang; Lv, Zhiliang; Hu, Bin; Zhang, Jifa; Du, Peng; Wang, Man; Xiao, Linlin; Yang, Peiming
• Journal of publication: RSC Advances
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 80
• Pages of publication: 50875
• a: 16.1444 ± 0.0009 Å
• b: 16.5294 ± 0.0009 Å
• c: 19.7875 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5280.4 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 172.99 K
• Number of distinct elements: 3
• 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: 0.052
• Weighted residual factors for significantly intense reflections: 0.1369
• Weighted residual factors for all reflections included in the refinement: 0.1392
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No