Information card for entry 4023694

Structure parameters

• Formula: C14 H16 O4
• Calculated formula: C14 H16 O4
• SMILES: O=C1OC[C@H]2[C@@H]3[C@H]1[C@@H](CC=C3CCC=C2)C(=O)O.O=C1OC[C@@H]2[C@H]3[C@@H]1[C@H](CC=C3CCC=C2)C(=O)O
• Title of publication: Reactivity of (2-Alkenyl-3-pentene-1,5-diyl)iron Complexes: Preparation of Functionalized Vinylcyclopropanes and Cycloheptadienes
• Authors of publication: Rajesh K. Pandey; Lizhu Wang; Nathaniel J. Wallock; Sergey Lindeman; William A. Donaldson
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 7236 - 7245
• a: 5.2941 ± 0.0002 Å
• b: 15.2652 ± 0.0006 Å
• c: 14.5546 ± 0.0005 Å
• α: 90°
• β: 90.399 ± 0.002°
• γ: 90°
• Cell volume: 1176.21 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0396
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0958
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No