Information card for entry 4029605

Structure parameters

• Formula: C13 H20 O4
• Calculated formula: C13 H20 O4
• SMILES: O1[C@@H]([C@@H]2OC(=O)[C@H]([C@@H]2C1=O)C)CCCCCC
• Title of publication: Total synthesis of (-)-dihydrosporothriolide utilizing an indium-mediated reformatsky-claisen rearrangement.
• Authors of publication: Ishihara, Jun; Tsuru, Hiroaki; Hatakeyama, Susumi
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 12
• Pages of publication: 5908 - 5913
• a: 9.981 ± 0.013 Å
• b: 8.448 ± 0.01 Å
• c: 15.97 ± 0.02 Å
• α: 90°
• β: 103.21 ± 0.02°
• γ: 90°
• Cell volume: 1311 ± 3 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for all reflections included in the refinement: 0.083
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No