Information card for entry 4028862

Structure parameters

• Chemical name: 3-(4-tert-butyl-1-hydroxycyclohexyl)-3-hydroxy-2-methylisoindolin-1-one
• Formula: C19 H27 N O3
• Calculated formula: C19 H27 N O3
• SMILES: C1(=O)N(C)C(O)(C2(O)CCC(C(C)(C)C)CC2)c2ccccc12
• Title of publication: Reductive Coupling of Phthalimides with Ketones and Aldehydes by Low-Valent Titanium: One-Pot Synthesis of Alkylideneisoindolin-1-ones
• Authors of publication: Naoki Kise; Yusuke Kawano; Toshihiko Sakurai
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 12453 - 12459
• a: 13.919 ± 0.011 Å
• b: 9.284 ± 0.006 Å
• c: 14.029 ± 0.009 Å
• α: 90°
• β: 88.1 ± 0.03°
• γ: 90°
• Cell volume: 1812 ± 2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0712
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1176
• Weighted residual factors for all reflections included in the refinement: 0.1321
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No