Information card for entry 4028410

Structure parameters

• Formula: C12 H14 Cl N3 O
• Calculated formula: C12 H14 Cl N3 O
• SMILES: Clc1cc2c(=O)[nH]nc(NC(C)(C)C)c2cc1
• Title of publication: Multicomponent Synthesis of 4-Aminophthalazin-1(2H)-ones by Palladium-Catalyzed Isocyanide Insertion
• Authors of publication: Tjøstil Vlaar; Pieter Mampuys; Madeleine Helliwell; Bert U. W. Maes; Romano V. A. Orru; Eelco Ruijter
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 6735 - 6745
• a: 8.1929 ± 0.0012 Å
• b: 12.7166 ± 0.0019 Å
• c: 12.7229 ± 0.0019 Å
• α: 108.994 ± 0.002°
• β: 94.057 ± 0.002°
• γ: 96.092 ± 0.002°
• Cell volume: 1238.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0413
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0966
• Weighted residual factors for all reflections included in the refinement: 0.0993
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No