Information card for entry 7061777

Structure parameters

• Formula: C30 H46 O4
• Calculated formula: C30 H46 O4
• SMILES: OC(=O)[C@@]12[C@H](C3=CC[C@@H]4[C@@]5([C@@H](CC[C@]4([C@@]3(CC2)C)C)[C@@]([C@H](O)CC5)(C=O)C)C)CC(C)(CC1)C
• Title of publication: Six new triterpenoids with anti-inflammatory activity from Gypsophila oldhamiana
• Authors of publication: Sun, Haoyi; Zhao, Tingting; Liu, Lei; Mu, Xiaodong; Sun, Jingyong
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 37
• Pages of publication: 17834 - 17840
• a: 7.4419 ± 0.0007 Å
• b: 11.3693 ± 0.0011 Å
• c: 14.9985 ± 0.0014 Å
• α: 90°
• β: 93.505 ± 0.007°
• γ: 90°
• Cell volume: 1266.6 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1795
• Residual factor for significantly intense reflections: 0.1099
• Weighted residual factors for significantly intense reflections: 0.2523
• Weighted residual factors for all reflections included in the refinement: 0.3047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No