Information card for entry 1513503

Structure parameters

• Formula: C26 H31 N O6 S
• Calculated formula: C26 H31 N O6 S
• SMILES: N1=C([C@]2([C@@H](/C=C/c3cc(OC)c(OC)cc3)c3ccc(OC)c(OC)c3)[C@](O)(O1)CCSC2)C
• Title of publication: An organocatalytic asymmetric allylic alkylation allows enantioselective total synthesis of hydroxymetasequirin-a and metasequirin-B tetramethyl ether diacetates.
• Authors of publication: Wang, Pu-Sheng; Zhou, Xiao-Le; Gong, Liu-Zhu
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 3
• Pages of publication: 976 - 979
• a: 7.8654 ± 0.0006 Å
• b: 14.273 ± 0.001 Å
• c: 22.07 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2477.6 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0468
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0743
• Weighted residual factors for all reflections included in the refinement: 0.0811
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No