Information card for entry 7110502

Structure parameters

• Formula: C26 H38 O2
• Calculated formula: C26 H38 O2
• SMILES: O1C2(C(c3c1cc1c(c3)C(C3(O1)CCC(CC3)C)(C)C)(C)C)CCC(CC2)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: 6.604 ± 0.001 Å
• b: 11.265 ± 0.003 Å
• c: 15.797 ± 0.004 Å
• α: 106.96 ± 0.02°
• β: 90.41 ± 0.02°
• γ: 93.45 ± 0.02°
• Cell volume: 1121.7 ± 0.5 ų
• Cell temperature: 289 ± 2 K
• Ambient diffraction temperature: 289 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0841
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for all reflections: 0.149
• Weighted residual factors for significantly intense reflections: 0.1268
• Goodness-of-fit parameter for all reflections: 1.039
• Goodness-of-fit parameter for significantly intense reflections: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No