Information card for entry 4034436

Structure parameters

• Formula: C18 H18 O4
• Calculated formula: C18 H18 O4
• SMILES: O(c1c(OC)cc2C(OC(=O)Cc2c1)(c1ccccc1)C)C
• 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: 9.7914 ± 0.0003 Å
• b: 11.0553 ± 0.0004 Å
• c: 14.4153 ± 0.0005 Å
• α: 90°
• β: 105.144 ± 0.001°
• γ: 90°
• Cell volume: 1506.22 ± 0.09 ų
• Cell temperature: 99 ± 2 K
• Ambient diffraction temperature: 99 ± 2 K
• Number of distinct elements: 3
• 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: 0.0386
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0864
• Weighted residual factors for all reflections included in the refinement: 0.09
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No