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Information card for entry 4515238
Preview
Coordinates | 4515238.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C19 H16 Cl N O2 |
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Calculated formula | C19 H16 Cl N O2 |
SMILES | ClC1=CC=C2C=CC1C(=O)OCC#Cc1c(N(C2)C)cccc1 |
Title of publication | Divergent Construction of Macrocyclic Alkynes via Catalytic Metal Carbene C(sp2)‒H Insertion and the Buchner Reaction |
Authors of publication | Zeng, Qian; Dong, Kuiyong; Pei, Chao; Dong, Shanliang; Hu, Wenhao; Qiu, Lihua; Xu, Xinfang |
Journal of publication | ACS Catalysis |
Year of publication | 2019 |
Pages of publication | 10773 |
a | 8.1685 ± 0.0003 Å |
b | 19.6127 ± 0.0008 Å |
c | 19.5534 ± 0.0006 Å |
α | 90° |
β | 97.271 ± 0.003° |
γ | 90° |
Cell volume | 3107.4 ± 0.2 Å3 |
Cell temperature | 275.21 ± 0.1 K |
Ambient diffraction temperature | 275.21 ± 0.1 K |
Number of distinct elements | 5 |
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 | 0.0844 |
Residual factor for significantly intense reflections | 0.0512 |
Weighted residual factors for significantly intense reflections | 0.1068 |
Weighted residual factors for all reflections included in the refinement | 0.1251 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4515238.html
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