Information card for entry 7154636

Structure parameters

• Formula: C15 H12 O2 S
• Calculated formula: C15 H14 O2 S
• SMILES: s1ccc(c2cc(cc3C(CC(=O)Oc23)C)C)c1
• Title of publication: A palladium-catalyzed enantioselective hydroesterification of alkenylphenols with phenyl formate. A facile approach to optically active dihydrocoumarins.
• Authors of publication: Li, Jingfu; Chang, Wenju; Ren, Wenlong; Liu, Wei; Wang, Haining; Shi, Yian
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 41
• Pages of publication: 10341 - 10347
• a: 8.104 ± 0.0016 Å
• b: 17.252 ± 0.004 Å
• c: 9.486 ± 0.0019 Å
• α: 90°
• β: 106.24 ± 0.03°
• γ: 90°
• Cell volume: 1273.3 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.1354
• Residual factor for significantly intense reflections: 0.0968
• Weighted residual factors for significantly intense reflections: 0.2209
• Weighted residual factors for all reflections included in the refinement: 0.242
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No