Information card for entry 7105445

Structure parameters

• Formula: C15 H21 N O3
• Calculated formula: C15 H21 N O3
• SMILES: C1(=O)c2cccc(c2[C@H]([C@@](CCCC)(C)O)N1)OC.C1(=O)c2cccc(c2[C@@H]([C@](CCCC)(C)O)N1)OC
• Title of publication: One-pot synthesis of substituted isoindolin-1-ones via lithiation and substitution of N'-benzyl-N,N-dimethylureas.
• Authors of publication: Smith, Keith; El-Hiti, Gamal A; Hegazy, Amany S
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 16
• Pages of publication: 2790 - 2792
• a: 9.7517 ± 0.0005 Å
• b: 13.5852 ± 0.0007 Å
• c: 11.0154 ± 0.0004 Å
• α: 90°
• β: 95.266 ± 0.003°
• γ: 90°
• Cell volume: 1453.15 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.1349
• Residual factor for significantly intense reflections: 0.0725
• Weighted residual factors for significantly intense reflections: 0.1445
• Weighted residual factors for all reflections included in the refinement: 0.1704
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No