Information card for entry 4131522

Structure parameters

• Common name: GD-19
• Chemical name: GD-19
• Formula: C19 H15 N3
• Calculated formula: C19 H15 N3
• SMILES: n1(nncc1c1ccccc1)Cc1cc2ccccc2cc1
• 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: 8.194 ± 0.0016 Å
• b: 6.073 ± 0.0012 Å
• c: 15.178 ± 0.003 Å
• α: 90°
• β: 104.96 ± 0.03°
• γ: 90°
• Cell volume: 729.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0818
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.1853
• Weighted residual factors for all reflections included in the refinement: 0.2176
• Goodness-of-fit parameter for all reflections included in the refinement: 1.203
• Diffraction radiation wavelength: 0.66 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No