Information card for entry 1507508

Structure parameters

• Chemical name: 12-hydroxy-16-oxatetracyclo(10.3.1.0[1,5]. 0[7,11])hexadec-7(11)ene-2,6-dione ?
• Formula: C15 H18 O4
• Calculated formula: C15 H18 O4
• SMILES: O[C@]12C3=C(CCC3)C(=O)[C@@H]3CCC(=O)[C@@]3(O1)CCC2.O[C@@]12C3=C(CCC3)C(=O)[C@H]3CCC(=O)[C@]3(O1)CCC2
• Title of publication: One-Step Transformation of Tricyclopentabenzene (Trindane, C15H18) to Bicyclo(10.3.0)pentadec-1(12)ene- 2,6,7,11-tetrone (C15H18O4) and Its Aldol Product, 12-Hydroxy-16-oxatetracyclo(10.3.1.0.1,507,11)hexadec-7(11)ene-2,6-dione (C15H18O4)⊥
• Authors of publication: Ranganathan, Subramania; Muraleedharan, K. M.; Rao, CH. Chandrashekhar; Vairamani, M.; Karle, Isabella L.
• Journal of publication: Organic Letters
• Year of publication: 2001
• Journal volume: 3
• Journal issue: 16
• Pages of publication: 2447
• a: 11.471 ± 0.001 Å
• b: 14.158 ± 0.001 Å
• c: 17.121 ± 0.001 Å
• α: 73.02°
• β: 89.26°
• γ: 89.44°
• Cell volume: 2659.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.098
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for all reflections: 0.1725
• Weighted residual factors for significantly intense reflections: 0.1414
• Goodness-of-fit parameter for all reflections: 1.009
• Goodness-of-fit parameter for significantly intense reflections: 1.044
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No