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Information card for entry 1547563
Preview
Coordinates | 1547563.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C40 H35 Br N4 O3 |
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Calculated formula | C40 H35 Br N4 O3 |
SMILES | Brc1ccc(cc1)C1=NN(c2ccccc2)[C@]([C@@]21N(N=C(C2)c1ccc(OC)cc1)c1ccccc1)(Cc1ccccc1)C(=O)OCC.Brc1ccc(cc1)C1=NN(c2ccccc2)[C@@]([C@]21N(N=C(C2)c1ccc(OC)cc1)c1ccccc1)(Cc1ccccc1)C(=O)OCC |
Title of publication | Synthesis of Spirobidihydropyrazole through Double 1,3-Dipolar Cycloaddition of Nitrilimines with Allenoates. |
Authors of publication | Liu, Honglei; Jia, Hao; Wang, Bo; Xiao, Yumei; Guo, Hongchao |
Journal of publication | Organic letters |
Year of publication | 2017 |
Journal volume | 19 |
Journal issue | 18 |
Pages of publication | 4714 - 4717 |
a | 10.6766 ± 0.0009 Å |
b | 10.7779 ± 0.0008 Å |
c | 15.8861 ± 0.0009 Å |
α | 79.719 ± 0.005° |
β | 73.665 ± 0.006° |
γ | 77.959 ± 0.007° |
Cell volume | 1701.6 ± 0.2 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.072 |
Residual factor for significantly intense reflections | 0.0502 |
Weighted residual factors for significantly intense reflections | 0.1084 |
Weighted residual factors for all reflections included in the refinement | 0.1201 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/1547563.html
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