Information card for entry 4036764

Structure parameters

• Formula: C19 H16 Br2 N2 O2
• Calculated formula: C19 H16 Br2 N2 O2
• SMILES: Brc1ccc(cc1)C1=CCN(N=C1C(=O)OCC)c1ccc(Br)cc1
• Title of publication: Silver(I)-Catalyzed Tandem Sigamatropic Rearrangement/1,3-H Shift/6π Aza-electrocyclization of N-Propargylic Hydrazones: A Mild Synthetic Route to 1,6-Dihydropyridazines.
• Authors of publication: Ding, Zong-Cang; Ju, Lu-Chuan; Yang, Ying; An, Xiao-Ming; Zhou, Yun-Bing; Li, Ren-Hao; Tang, Hai-Tao; Ding, Cheng-Ke; Zhan, Zhuang-Ping
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 9
• Pages of publication: 3936 - 3941
• a: 10.5666 ± 0.0003 Å
• b: 7.77628 ± 0.00017 Å
• c: 11.6785 ± 0.0003 Å
• α: 90°
• β: 109.491 ± 0.003°
• γ: 90°
• Cell volume: 904.62 ± 0.04 ų
• Cell temperature: 174 ± 2 K
• Ambient diffraction temperature: 174 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0242
• Residual factor for significantly intense reflections: 0.0241
• Weighted residual factors for significantly intense reflections: 0.0649
• Weighted residual factors for all reflections included in the refinement: 0.0649
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No