Information card for entry 4021334

Structure parameters

• Common name: syn-(E)-7d
• Formula: C16 H14 Cl N3 O
• Calculated formula: C16 H14 Cl N3 O
• SMILES: Cl/C=C/[C@@H]([C@@H](O)c1ccccc1)n1nnc2ccccc12.Cl/C=C/[C@H]([C@H](O)c1ccccc1)n1nnc2ccccc12
• 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: 20.5548 ± 0.0018 Å
• b: 15.0763 ± 0.0013 Å
• c: 10.1838 ± 0.0009 Å
• α: 90°
• β: 111.138 ± 0.001°
• γ: 90°
• Cell volume: 2943.5 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No