Information card for entry 7217795

Structure parameters

• Common name: acoronene
• Formula: C15 H22 O2
• Calculated formula: C15 H22 O2
• SMILES: O=C1[C@@H]([C@@]2(CC(=O)C(=CC2)C)[C@@H](C)C1)C(C)C
• Title of publication: New sesquiterpenoids from the rhizomes of Acorus tatarinowii
• Authors of publication: Feng, Xiao-lin; Yu, Yang; Gao, Hao; Mu, Zhen-qiang; Cheng, Xiao-rui; Zhou, Wen-xia; Yao, Xin-sheng
• Journal of publication: RSC Advances
• Year of publication: 2014
• a: 8.5501 ± 0.0002 Å
• b: 6.4813 ± 0.0001 Å
• c: 12.5837 ± 0.0003 Å
• α: 90°
• β: 108.159 ± 0.002°
• γ: 90°
• Cell volume: 662.6 ± 0.03 ų
• Cell temperature: 173.01 ± 0.18 K
• Ambient diffraction temperature: 173.01 ± 0.18 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: 0.0256
• Residual factor for significantly intense reflections: 0.0254
• Weighted residual factors for significantly intense reflections: 0.0629
• Weighted residual factors for all reflections included in the refinement: 0.063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No