Information card for entry 1508252

Structure parameters

• Formula: C20 H29 Cl O5
• Calculated formula: C20 H29 Cl O5
• SMILES: Cl[C@H]([C@@](O)(C(=O)O[C@@H]1[C@]2(O[C@@]3(C=C(C[C@@H]3C2=O)C)[C@@H](C1)C(C)C)C)C)C
• Title of publication: Isolation, Characterization, and NO Inhibitory Activities of Sesquiterpenes from Blumea balsamifera.
• Authors of publication: Xu, Jing; Jin, Da-Qing; Liu, Cuizhou; Xie, Chunfeng; Guo, Yuanqiang; Fang, Lingzhi
• Journal of publication: Journal of agricultural and food chemistry
• Year of publication: 2012
• Journal volume: 60
• Journal issue: 32
• Pages of publication: 8051 - 8058
• a: 9.958 ± 0.0012 Å
• b: 11.116 ± 0.0016 Å
• c: 18.302 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2025.9 ± 0.4 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0313
• Residual factor for significantly intense reflections: 0.0275
• Weighted residual factors for significantly intense reflections: 0.0666
• Weighted residual factors for all reflections included in the refinement: 0.0674
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No