Information card for entry 1550776

Structure parameters

• Chemical name: 4437-104
• Formula: C25 H18 Cl N O3
• Calculated formula: C25 H18 Cl N O3
• SMILES: Clc1ccc(n2c3c4c5c(C(C)(C)CC(=O)c25)ccc4c2occ(c2C3=O)C)cc1
• Title of publication: Biomimetic Synthesis of Natural Product Salviadione and Its Hybrids: Discovery of Tissue-Specific Anti-Inflammatory Agents for Acute Lung Injury
• Authors of publication: Ding, Chunyong; Chen, Hongjin; Liang, Bing; Jiao, Mingkun; Liang, Guang; Zhang, Ao
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 7.2897 ± 0.0003 Å
• b: 23.0144 ± 0.001 Å
• c: 25.5674 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4289.4 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 45
• Hermann-Mauguin space group symbol: I b a 2
• Hall space group symbol: I 2 -2c
• Residual factor for all reflections: 0.0371
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0889
• Weighted residual factors for all reflections included in the refinement: 0.0892
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No