Information card for entry 4021336

Structure parameters

• Formula: C16 H14 Cl N3 O
• Calculated formula: C16 H14 Cl N3 O
• SMILES: Cl\C(=C/Cn1nnc2ccccc12)[C@H](O)c1ccccc1
• Title of publication: β-Acylvinyl Anion and Dianion Equivalents: Lithiation of 1-[(2EZ)-3-Chloroprop-2-enyl]-1H-1,2,3-benzotriazole: Preparation and Elaboration of 1-(2-Oxiranylvinyl)-1H-benzotriazoles
• Authors of publication: Alan R. Katritzky; Kavita Manju; Anna V. Gromova; Peter J. Steel
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2004
• Journal volume: 69
• Pages of publication: 6018 - 6023
• a: 4.8338 ± 0.0009 Å
• b: 11.587 ± 0.002 Å
• c: 25.819 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1446.1 ± 0.5 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163 ± 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
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No