Information card for entry 4020503

Structure parameters

• Formula: C12 H18 O2
• Calculated formula: C12 H18 O2
• SMILES: OC12C[C@@H]3C([C@@H](CC(C1)C3)C2)C(=O)C.OC12C[C@H]3C([C@H](CC(C1)C3)C2)C(=O)C
• Title of publication: Oxygenation of Alkane C-H Bonds with Methyl(trifluoromethyl)dioxirane: Effect of the Substituents and the Solvent on the Reaction Rate
• Authors of publication: María E. González Núñez; Jorge Royo; Rossella Mello; Minerva Báguena; Jaime Martínez Ferrer; Carmen Ramírez de Arellano; Gregorio Asensio; G. K. Surya Prakash
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2005
• Journal volume: 70
• Pages of publication: 7919 - 7924
• a: 8.355 ± 0.002 Å
• b: 11.4931 ± 0.0012 Å
• c: 10.8936 ± 0.0013 Å
• α: 90°
• β: 90.204 ± 0.015°
• γ: 90°
• Cell volume: 1046.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No