Information card for entry 4021333

Structure parameters

• Common name: trans-(E)-6b
• Formula: C17 H15 N3 O
• Calculated formula: C17 H15 N3 O
• SMILES: O1[C@H](/C=C/n2nnc3ccccc23)[C@@]1(C)c1ccccc1.O1[C@@H](/C=C/n2nnc3ccccc23)[C@]1(C)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: 10.4392 ± 0.0009 Å
• b: 11.2346 ± 0.0009 Å
• c: 12.0911 ± 0.001 Å
• α: 90°
• β: 97.172 ± 0.001°
• γ: 90°
• Cell volume: 1407 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No