Information card for entry 2200930

Structure parameters

• Common name: Octanoic acid derivative of a macrocyclic salicylate
• Chemical name: 2-[(7R,9S,10R,12E)-4,9-Dihydroxy-10-methyl-5-oxo-7,8,9,10,11,14-hexahydro-5H- 6-oxa-benzocyclododecen-7-yl]ethyl octanoate
• Formula: C26 H38 O6
• Calculated formula: C26 H38 O6
• SMILES: c12c(O)cccc1C/C=C/C[C@@H](C)[C@@H](O)C[C@H](OC2=O)CCOC(=O)CCCCCCC
• Title of publication: 2-[(7<i>R</i>,9<i>S</i>,10<i>R</i>,12<i>E</i>)-4,9-Dihydroxy-10-methyl-5-oxo-7,8,9,10,11,14-hexahydro-5<i>H</i>-6-oxa-benzocyclododecen-7-yl]ethyl octanoate
• Authors of publication: Esser, Lothar; De Brabander, Jef K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 2
• Pages of publication: o142 - o144
• a: 14.7661 ± 0.0003 Å
• b: 10.5226 ± 0.0002 Å
• c: 16.8753 ± 0.0005 Å
• α: 90°
• β: 98.8586 ± 0.0007°
• γ: 90°
• Cell volume: 2590.77 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0745
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1515
• Weighted residual factors for all reflections included in the refinement: 0.1663
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes