Information card for entry 1501916

Structure parameters

• Formula: C16 H16 N2 O
• Calculated formula: C16 H16 N2 O
• SMILES: c12ccccc1NCN(CC2=O)Cc1ccccc1
• Title of publication: 1,3-Dipolar cycloaddition-decarboxylation reactions of an azomethine ylide with isatoic anhydrides: formation of novel benzodiazepinones.
• Authors of publication: D'Souza, Asha M; Spiccia, Nadia; Basutto, Jose; Jokisz, Pawel; Wong, Leon S.-M.; Meyer, Adam G.; Holmes, Andrew B.; White, Jonathan M.; Ryan, John H.
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 3
• Pages of publication: 486 - 489
• a: 11.0997 ± 0.0007 Å
• b: 8.6383 ± 0.0007 Å
• c: 13.8782 ± 0.0007 Å
• α: 90°
• β: 91.386 ± 0.004°
• γ: 90°
• Cell volume: 1330.29 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0762
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1229
• Weighted residual factors for all reflections included in the refinement: 0.14
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No