Information card for entry 1506064

Structure parameters

• Formula: C23.5 H31 Cl N2 O1.5
• Calculated formula: C23.5 H31 Cl N2 O1.5
• SMILES: [Cl-].N1C(=O)[C@@H]([NH2+][C@@H](C[C@@H]1Cc1ccccc1)CCC=C)Cc1ccccc1.OC
• 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: 24.254 ± 0.005 Å
• b: 6.6426 ± 0.0012 Å
• c: 17.061 ± 0.003 Å
• α: 90°
• β: 125.009 ± 0.008°
• γ: 90°
• Cell volume: 2251.3 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.1464
• Residual factor for significantly intense reflections: 0.0934
• Weighted residual factors for significantly intense reflections: 0.2344
• Weighted residual factors for all reflections included in the refinement: 0.2786
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No