Information card for entry 1502828

Structure parameters

• Formula: C18 H22 O2
• Calculated formula: C18 H22 O2
• SMILES: O=C1CCC2=Cc3c(CC[C@@H]2C1(C)C)cc(c(O)c3)C
• Title of publication: Constituents of Trigonostemon chinensis.
• Authors of publication: Zhu, Qin; Tang, Chun-Ping; Ke, Chang-Qiang; Li, Xi-Qiang; Liu, Jin; Gan, Li-She; Weiss, Hans-Christoph; Gesing, Ernst-Rudolf; Ye, Yang
• Journal of publication: Journal of natural products
• Year of publication: 2010
• Journal volume: 73
• Journal issue: 1
• Pages of publication: 40 - 44
• a: 6.164 Å
• b: 10.0724 ± 0.0001 Å
• c: 22.85 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1418.67 ± 0.015 ų
• Cell temperature: 120 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: 0.0287
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0757
• Weighted residual factors for all reflections included in the refinement: 0.0757
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No