Information card for entry 4034439

Structure parameters

• Formula: C46 H52 O10
• Calculated formula: C46 H52 O10
• SMILES: O(CCC)c1cc2[C@@H]3[C@H]4c5c(cc(OCCC)c(OCCC)c5)[C@@H]([C@@H](C(=O)c5c3cc(OC)c(OC)c5)c2cc1OCCC)c1c(C4=O)cc(OC)c(OC)c1
• Title of publication: Trifluoroacetic Anhydride Mediated One-Pot Synthesis of 1-Aryl Isochroman-3-ones via the Carboxy-Pictet-Spengler Reaction.
• Authors of publication: Chang, Meng-Yang; Chen, Shin-Mei; Hsiao, Yu-Ting
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 18
• Pages of publication: 11687 - 11698
• a: 16.1741 ± 0.0016 Å
• b: 8.5137 ± 0.0008 Å
• c: 28.773 ± 0.003 Å
• α: 90°
• β: 97.242 ± 0.003°
• γ: 90°
• Cell volume: 3930.5 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1227
• Residual factor for significantly intense reflections: 0.0635
• Weighted residual factors for significantly intense reflections: 0.127
• Weighted residual factors for all reflections included in the refinement: 0.1502
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No