Information card for entry 7151587

Structure parameters

• Formula: C12 H14 O2
• Calculated formula: C12 H14 O2
• SMILES: [C@@]123CCCC[C@]41[C@H](C[C@@H]2OC4=O)C3=C.[C@]123CCCC[C@@]41[C@@H](C[C@H]2OC4=O)C3=C
• Title of publication: Synthesis of the cyclobutanone core of solanoeclepin A intramolecular allene butenolide photocycloaddition.
• Authors of publication: Hue, Bui T. B.; Dijkink, Jan; Kuiper, Sanne; Larson, Kimberly K.; Guziec, Jr, Frank S; Goubitz, Kees; Fraanje, Jan; Schenk, Henk; van Maarseveen, Jan H.; Hiemstra, Henk
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2003
• Journal volume: 1
• Journal issue: 24
• Pages of publication: 4364 - 4366
• a: 6.6969 ± 0.0004 Å
• b: 7.0489 ± 0.0006 Å
• c: 10.9328 ± 0.0007 Å
• α: 77.964 ± 0.006°
• β: 75.679 ± 0.009°
• γ: 80.977 ± 0.008°
• Cell volume: 486.04 ± 0.06 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.085
• Residual factor for significantly intense reflections: 0.079
• Weighted residual factors for all reflections: 0.104
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections: 0.989
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No