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Information card for entry 4515239
Preview
Coordinates | 4515239.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C19 H17 N O2 |
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Calculated formula | C19 H17 N O2 |
SMILES | O1C(=O)[C@H]2[C@@H]3C=CC=C([C@H]23)CN(c2ccccc2C#CC1)C.O1C(=O)[C@@H]2[C@H]3C=CC=C([C@@H]23)CN(c2ccccc2C#CC1)C |
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 | 13.1381 ± 0.0007 Å |
b | 7.8049 ± 0.0005 Å |
c | 14.7103 ± 0.0009 Å |
α | 90° |
β | 96.826 ± 0.005° |
γ | 90° |
Cell volume | 1497.72 ± 0.16 Å3 |
Cell temperature | 295.25 ± 0.1 K |
Ambient diffraction temperature | 295.25 ± 0.1 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0809 |
Residual factor for significantly intense reflections | 0.0507 |
Weighted residual factors for significantly intense reflections | 0.1124 |
Weighted residual factors for all reflections included in the refinement | 0.1355 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
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/4515239.html
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Users of the data should acknowledge the original authors of the
structural data.