Information card for entry 4131523

Structure parameters

• Common name: GD-5
• Chemical name: GD-5
• Formula: C15 H12 N4 O2
• Calculated formula: C15 H12 N4 O2
• SMILES: O=N(=O)c1ccc(cc1)c1n(nnc1)Cc1ccccc1
• Title of publication: Nickel-Catalyzed Azide-Alkyne Cycloaddition To Access 1,5-Disubstituted 1,2,3-Triazoles in Air and Water.
• Authors of publication: Kim, Woo Gyum; Kang, Mi Eun; Lee, Jae Bin; Jeon, Min Ho; Lee, Sungmin; Lee, Jungha; Choi, Bongseo; Cal, Pedro M. S. D.; Kang, Sebyung; Kee, Jung-Min; Bernardes, Gonçalo J L; Rohde, Jan-Uwe; Choe, Wonyoung; Hong, Sung You
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 35
• Pages of publication: 12121 - 12124
• a: 6.8 ± 0.0014 Å
• b: 11.502 ± 0.002 Å
• c: 8.463 ± 0.0017 Å
• α: 90°
• β: 99.74 ± 0.03°
• γ: 90°
• Cell volume: 652.4 ± 0.2 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0733
• Residual factor for significantly intense reflections: 0.0628
• Weighted residual factors for significantly intense reflections: 0.1664
• Weighted residual factors for all reflections included in the refinement: 0.1726
• Goodness-of-fit parameter for all reflections included in the refinement: 1.153
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No