Information card for entry 1516663

Structure parameters

• Formula: C13 H16 O3 S
• Calculated formula: C13 H16 O3 S
• SMILES: S(=O)(C[C@@H]1OCCCC1=O)c1ccc(cc1)C
• Title of publication: Efficient chirality transfer in the SmI2-mediated cyclization of aldehydo beta-alkoxyvinyl sulfoxides: asymmetric synthesis of 3-hydroxyoxanes.
• Authors of publication: Jung, Jae Hoon; Kim, Yong Wook; Kim, Min Ah; Choi, Soo Young; Chung, Young Keun; Kim, Tae-Rae; Shin, Seokmin; Lee, Eun
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 17
• Pages of publication: 3225 - 3228
• a: 16.0338 ± 0.0017 Å
• b: 5.4918 ± 0.0004 Å
• c: 16.9616 ± 0.0018 Å
• α: 90°
• β: 117.095 ± 0.004°
• γ: 90°
• Cell volume: 1329.6 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1215
• Residual factor for significantly intense reflections: 0.0606
• Weighted residual factors for significantly intense reflections: 0.1253
• Weighted residual factors for all reflections included in the refinement: 0.1507
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No