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Information card for entry 4033109
Preview
Coordinates | 4033109.cif |
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Original paper (by DOI) | HTML |
Formula | C14 H13 N3 O2 |
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Calculated formula | C14 H13 N3 O2 |
SMILES | O(c1cccc2CCN(c12)c1ncccn1)C(=O)C |
Title of publication | Rhodium-Catalyzed sp2 C-H Acetoxylation of N-Aryl Azaindoles/N-Heteroaryl Indolines. |
Authors of publication | Mishra, Aniket; Vats, Tripta Kumari; Nair, Mahesh P.; Das, Arindam; Deb, Indubhusan |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2017 |
Journal volume | 82 |
Journal issue | 23 |
Pages of publication | 12406 - 12415 |
a | 10.9695 ± 0.0003 Å |
b | 14.7196 ± 0.0003 Å |
c | 15.6452 ± 0.0004 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2526.18 ± 0.11 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296.15 K |
Number of distinct elements | 4 |
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 | 0.0425 |
Residual factor for significantly intense reflections | 0.0379 |
Weighted residual factors for significantly intense reflections | 0.0964 |
Weighted residual factors for all reflections included in the refinement | 0.1009 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4033109.html
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