Information card for entry 7153445

Structure parameters

• Formula: C12 H8 N4 O2
• Calculated formula: C12 H8 N4 O2
• SMILES: O=N(=O)c1cc(n2nnc3ccccc23)ccc1
• Title of publication: A ligand-free copper (1) catalysed intramolecular N-arylation of diazoaminobenzenes in PEG-water: an expeditious protocol towards regiospecific 1-aryl benzotriazoles.
• Authors of publication: Mukhopadhyay, Chhanda; Tapaswi, Pradip Kumar; Butcher, Ray J.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2010
• Journal volume: 8
• Journal issue: 20
• Pages of publication: 4720 - 4729
• a: 12.1674 ± 0.0003 Å
• b: 6.98587 ± 0.00015 Å
• c: 12.7296 ± 0.0003 Å
• α: 90°
• β: 107.201 ± 0.003°
• γ: 90°
• Cell volume: 1033.62 ± 0.04 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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
• Residual factor for all reflections: 0.04
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.1047
• Weighted residual factors for all reflections included in the refinement: 0.1078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No