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Information card for entry 7120190
Preview
Coordinates | 7120190.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C21 H15 N3 O |
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Calculated formula | C21 H15 N3 O |
SMILES | O=C1NC(=NC(=Nc2c1cccc2)c1ccccc1)c1ccccc1 |
Title of publication | Copper-Catalyzed Construction of Eight-Membered Rings via Oxidative Ring Expansion and Intermolecular Cyclization Sequence of Indoles with Amidines: Efficient Synthesis of Benzo[1,3,5]triazocin-6(5H)-ones |
Authors of publication | Cao, Wen-Bing; Chu, Xue-Qiang; Zhou, Yu; Yin, Ling; Xu, Xiao-Ping; Ji, Shun-Jun |
Journal of publication | Chem. Commun. |
Year of publication | 2017 |
a | 10.619 ± 0.0006 Å |
b | 13.1044 ± 0.0009 Å |
c | 13.231 ± 0.0007 Å |
α | 95.734 ± 0.005° |
β | 98.239 ± 0.004° |
γ | 112.608 ± 0.006° |
Cell volume | 1657.76 ± 0.19 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.1118 |
Residual factor for significantly intense reflections | 0.0824 |
Weighted residual factors for significantly intense reflections | 0.2188 |
Weighted residual factors for all reflections included in the refinement | 0.2461 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.083 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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