Information card for entry 4020749

Structure parameters

• Formula: C13 H16 O3 S
• Calculated formula: C13 H16 O3 S
• SMILES: O=C1O[C@@H]([C@H](C1)C)CS(=O)c1ccc(cc1)C
• Title of publication: Conjugate Additions of Me~2~CuLi to Enantiopure γ-Hydroxy-δ-sulfinyl and Sulfonyl Pentenoates
• Authors of publication: M. Carmen Carreño; M. Jesús Sanz-Cuesta
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2005
• Journal volume: 70
• Pages of publication: 10036 - 10045
• a: 5.2719 ± 0.0001 Å
• b: 8.0229 ± 0.0001 Å
• c: 30.5228 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1290.99 ± 0.03 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No