Information card for entry 4021337

Structure parameters

• Formula: C23 H19 N3 O
• Calculated formula: C23 H19 N3 O
• SMILES: O1C(\C=C(C)\n2nnc3ccccc23)C1(c1ccccc1)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: 7.6278 ± 0.0007 Å
• b: 9.6929 ± 0.0009 Å
• c: 13.3975 ± 0.0012 Å
• α: 76.206 ± 0.001°
• β: 76.886 ± 0.001°
• γ: 72.791 ± 0.001°
• Cell volume: 905.77 ± 0.14 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No