Information card for entry 1551568

Structure parameters

• Formula: C42 H64 O6
• Calculated formula: C42 H64 O6
• SMILES: O=c1c(OC(=O)CCCCCCCCCCCCCCC)ccc(OC(=O)c2ccc(OCCCCCCCCCCCC)cc2)cc1
• Title of publication: Crystal Structure of 5-[4-(Dodecyloxy)benzoyloxy]-2-(hexadecanoyloxy)tropone
• Authors of publication: KUBO, Kanji; KURIBAYASHI, Daiki; ISOBE, Masahiro; MATSUMOTO, Taisuke; MORI, Akira
• Journal of publication: X-ray Structure Analysis Online
• Year of publication: 2018
• Journal volume: 34
• Journal issue: 0
• Pages of publication: 27
• a: 5.4 ± 0.002 Å
• b: 9.659 ± 0.004 Å
• c: 37.485 ± 0.016 Å
• α: 92.51 ± 0.02°
• β: 90.915 ± 0.017°
• γ: 91.484 ± 0.015°
• Cell volume: 1952.3 ± 1.4 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 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: 0.1677
• Residual factor for significantly intense reflections: 0.1059
• Weighted residual factors for significantly intense reflections: 0.1815
• Weighted residual factors for all reflections included in the refinement: 0.2152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No