Information card for entry 4027300

Structure parameters

• Formula: C14 H22 O4
• Calculated formula: C14 H22 O4
• SMILES: O=C1C(=C(OC(C)C)[C@](OC(C)C)([C@H]1C)C=C)O.O=C1C(=C(OC(C)C)[C@@](OC(C)C)([C@@H]1C)C=C)O
• Title of publication: Selective "One-Pot" Synthesis of Functionalized Cyclopentenones
• Authors of publication: Teresa Varea; Ana Alcalde; Carolina López de Dicastillo; Carmen Ramírez de Arellano; Fernando P. Cossío; Gregorio Asensio
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 6327 - 6331
• a: 8.4511 ± 0.0017 Å
• b: 9.701 ± 0.0019 Å
• c: 9.863 ± 0.002 Å
• α: 65.48 ± 0.03°
• β: 86.54 ± 0.03°
• γ: 75.41 ± 0.03°
• Cell volume: 711.1 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0572
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.1009
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No