Information card for entry 1559890

Structure parameters

• Chemical name: (E)-4-hydroxy-4-oxo-but-2-enoate; (3-methoxy-2-thienyl)methyl- [2-[(7R)-7-(2-pyridyl)-10-oxaspiro[4.5]decan-7-yl]ethyl]ammonium
• Formula: C26 H34 N2 O6 S
• Calculated formula: C26 H34 N2 O6 S
• SMILES: s1c(C[NH2+]CC[C@@]2(CC3(OCC2)CCCC3)c2ncccc2)c(OC)cc1.O=C([O-])/C=C/C(=O)O
• Title of publication: Trace mild acid-catalysed <i>Z</i> →<i>E</i> isomerization of norbornene-fused stilbene derivatives: intelligent chiral molecular photoswitches with controllable self-recovery.
• Authors of publication: Hao, Taotao; Yang, Yongsheng; Liang, Wenting; Fan, Chunying; Wang, Xin; Wu, Wanhua; Chen, Xiaochuan; Fu, Haiyan; Chen, Hua; Yang, Cheng
• Journal of publication: Chemical science
• Year of publication: 2020
• Journal volume: 12
• Journal issue: 7
• Pages of publication: 2614 - 2622
• a: 6.2203 ± 0.0004 Å
• b: 17.3233 ± 0.0009 Å
• c: 11.9123 ± 0.0006 Å
• α: 90°
• β: 92.951 ± 0.005°
• γ: 90°
• Cell volume: 1281.92 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0669
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1535
• Weighted residual factors for all reflections included in the refinement: 0.1715
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No