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Information card for entry 7246496
Preview
Coordinates | 7246496.cif |
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Original paper (by DOI) | HTML |
Formula | C14 H12 Br N O2 |
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Calculated formula | C14 H12 Br N O2 |
SMILES | Br[C@@]12O[C@@]3([C@@H](C(=O)N(C3)c3ccccc3)C1)C=C2 |
Title of publication | Synthesis of renewable isoindolines from bio-based furfurals |
Authors of publication | Xu, Feng; Li, Zao; Zhang, Li-Long; Liu, Shengqi; Li, Hu; Liao, Yuhe; Yang, Song |
Journal of publication | Green Chemistry |
Year of publication | 2023 |
Journal volume | 25 |
Journal issue | 8 |
Pages of publication | 3297 - 3305 |
a | 5.4795 ± 0.0004 Å |
b | 11.4206 ± 0.0009 Å |
c | 19.3592 ± 0.0016 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1211.48 ± 0.16 Å3 |
Cell temperature | 298 ± 2 K |
Ambient diffraction temperature | 298 ± 2 K |
Number of distinct elements | 5 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for all reflections | 0.0543 |
Residual factor for significantly intense reflections | 0.0413 |
Weighted residual factors for significantly intense reflections | 0.0881 |
Weighted residual factors for all reflections included in the refinement | 0.0922 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
283360 (current) | 2023-05-05 | cif/ Updating files of 7246493, 7246494, 7246495, 7246496 Original log message: Adding full bibliography for 7246493--7246496.cif. |
7246496.cif |
281970 | 2023-03-22 | cif/ Adding structures of 7246493, 7246494, 7246495, 7246496 via cif-deposit CGI script. |
7246496.cif |
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Users of the data should acknowledge the original authors of the
structural data.