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Information card for entry 1517566
Preview
Coordinates | 1517566.cif |
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Original paper (by DOI) | HTML |
Formula | C21 H23 N3 O5 |
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Calculated formula | C21 H23 N3 O5 |
SMILES | O=C(OC)C1(N=NN(Cc2ccccc2)C(C1)c1c(OC)cccc1)C(=O)OC |
Title of publication | TiCl4 Promoted Formal [3 + 3] Cycloaddition of Cyclopropane 1,1-Diesters with Azides: Synthesis of Highly Functionalized Triazinines and Azetidines. |
Authors of publication | Zhang, Huan-Huan; Luo, Yong-Chun; Wang, Hua-Peng; Chen, Wei; Xu, Peng-Fei |
Journal of publication | Organic letters |
Year of publication | 2014 |
Journal volume | 16 |
Journal issue | 18 |
Pages of publication | 4896 - 4899 |
a | 14.5617 ± 0.0004 Å |
b | 9.5319 ± 0.0003 Å |
c | 14.8718 ± 0.0004 Å |
α | 90° |
β | 97.583 ± 0.003° |
γ | 90° |
Cell volume | 2046.16 ± 0.1 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0777 |
Residual factor for significantly intense reflections | 0.0539 |
Weighted residual factors for significantly intense reflections | 0.1592 |
Weighted residual factors for all reflections included in the refinement | 0.186 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.087 |
Diffraction radiation wavelength | 0.7107 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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