Information card for entry 4031064

Structure parameters

• Formula: C18 H21 N O3
• Calculated formula: C18 H21 N O3
• SMILES: O=C1N(CC[C@H]2[C@@H]1[C@](CC=C2)(C(=O)O)C)Cc1ccccc1.O=C1N(CC[C@@H]2[C@H]1[C@@](CC=C2)(C(=O)O)C)Cc1ccccc1
• Title of publication: Domino Acylation/Diels-Alder Synthesis of N-Alkyl-octahydroisoquinolin-1-one-8-carboxylic Acids under Low-Solvent Conditions.
• Authors of publication: Slauson, Stephen R.; Pemberton, Ryan; Ghosh, Partha; Tantillo, Dean J.; Aubé, Jeffrey
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 10
• Pages of publication: 5260 - 5271
• a: 10.1366 ± 0.0003 Å
• b: 6.8043 ± 0.0002 Å
• c: 22.8035 ± 0.0007 Å
• α: 90°
• β: 101.968 ± 0.001°
• γ: 90°
• Cell volume: 1538.63 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0388
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.0982
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No