Information card for entry 7110503

Structure parameters

• Formula: C26 H38 O2
• Calculated formula: C26 H38 O2
• SMILES: [C@]12(C[C@@H](c3c(O1)cc1[C@H]4C[C@@](C(C)C)(Oc1c3)CC[C@@H]4C)[C@@H](CC2)C)C(C)C
• Title of publication: Formation and structure of unusual [2 + 1] adducts of citronellal and oligo(hydroxy)benzenes
• Authors of publication: Forier, Bart; Toppet, Suzanne; Meervelt, Luc Van; Dehaen, Wim
• Journal of publication: Chemical Communications
• Year of publication: 1999
• Journal issue: 12
• Pages of publication: 1117
• a: 8.555 ± 0.002 Å
• b: 10.668 ± 0.002 Å
• c: 12.427 ± 0.002 Å
• α: 90°
• β: 108.41 ± 0.01°
• γ: 90°
• Cell volume: 1076.1 ± 0.4 ų
• Cell temperature: 289 ± 2 K
• Ambient diffraction temperature: 289 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0473
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.1026
• Weighted residual factors for all reflections included in the refinement: 0.1084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No