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Information card for entry 4514795
Preview
Coordinates | 4514795.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C19 H21 N O S |
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Calculated formula | C19 H21 N O S |
SMILES | s1c(c2c3c(C(=O)C(C)(C)C)cn(c3ccc2)C)ccc1C |
Title of publication | C2/C4 Regioselective Heteroarylation of Indoles by Tuning C‒H Metalation Modes |
Authors of publication | Chen, Shuyou; Zhang, Min; Su, Rongchuan; Chen, Xingyu; Feng, Boya; Yang, Yudong; You, Jingsong |
Journal of publication | ACS Catalysis |
Year of publication | 2019 |
Journal volume | 9 |
Journal issue | 7 |
Pages of publication | 6372 |
a | 10.7285 ± 0.0002 Å |
b | 17.9511 ± 0.0007 Å |
c | 18.0222 ± 0.0006 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 3470.87 ± 0.19 Å3 |
Cell temperature | 296.31 ± 0.1 K |
Ambient diffraction temperature | 296.31 ± 0.1 K |
Number of distinct elements | 5 |
Space group number | 61 |
Hermann-Mauguin space group symbol | P b c a |
Hall space group symbol | -P 2ac 2ab |
Residual factor for all reflections | 0.1103 |
Residual factor for significantly intense reflections | 0.0865 |
Weighted residual factors for significantly intense reflections | 0.2504 |
Weighted residual factors for all reflections included in the refinement | 0.2749 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4514795.html
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