Information card for entry 1506065

Structure parameters

• Formula: C17 H25 Cl N2 O
• Calculated formula: C17 H25 Cl N2 O
• SMILES: [Cl-].N1C(=O)[C@@H]([NH2+][C@@H](C[C@@H]1Cc1ccccc1)CCC=C)C
• Title of publication: 1,4-Diazepinone and pyrrolodiazepinone syntheses via homoallylic ketones from cascade addition of vinyl Grignard reagent to alpha-aminoacyl-beta-amino esters.
• Authors of publication: Iden, Hassan S.; Lubell, William D.
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 16
• Pages of publication: 3425 - 3428
• a: 5.3977 ± 0.0006 Å
• b: 12.8158 ± 0.0013 Å
• c: 24.189 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1673.3 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0741
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.0915
• Weighted residual factors for all reflections included in the refinement: 0.1067
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No