Information card for entry 1503077

Structure parameters

• Common name: guaianolide
• Formula: C15 H24 O3
• Calculated formula: C15 H24 O3
• SMILES: [C@@H]12CC[C@H]([C@H]1[C@@H](O)[C@]1(C[C@@H](O)[C@]2(C)O1)C(=C)C)C
• Title of publication: Synthesis of the guaianolide ring system via cycloaddition of a bicyclic carbonyl ylide with allyl propiolate.
• Authors of publication: Navickas, Vaidotas; Ushakov, Dmitry B.; Maier, Martin E.; Ströbele, Markus; Meyer, H-Jürgen
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 15
• Pages of publication: 3418 - 3421
• a: 7.387 ± 0.001 Å
• b: 11.854 ± 0.001 Å
• c: 15.835 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1386.6 ± 0.3 ų
• Cell temperature: 210 ± 2 K
• Ambient diffraction temperature: 210 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0526
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0801
• Weighted residual factors for all reflections included in the refinement: 0.0833
• Goodness-of-fit parameter for all reflections included in the refinement: 0.937
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No