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Information card for entry 4027853
Preview
Coordinates | 4027853.cif |
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Original paper (by DOI) | HTML |
Formula | C36 H27 N3 O4 |
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Calculated formula | C36 H27 N3 O4 |
SMILES | O=C(N(c1ccccc1)C)[C@H]1C(=O)N2[C@H](N3[C@@H]1c1ccccc1Oc1ccccc31)c1ccccc1Oc1ccccc21.O=C(N(c1ccccc1)C)[C@@H]1C(=O)N2[C@@H](N3[C@H]1c1ccccc1Oc1ccccc31)c1ccccc1Oc1ccccc21 |
Title of publication | Annuloselectivity in Cycloadditions of Ketenes with Imines: A DFT Study |
Authors of publication | Xinyao Li; Jiaxi Xu |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2013 |
Journal volume | 78 |
Pages of publication | 347 - 355 |
a | 9.9283 ± 0.0006 Å |
b | 17.019 ± 0.002 Å |
c | 16.7464 ± 0.001 Å |
α | 90° |
β | 96.924 ± 0.005° |
γ | 90° |
Cell volume | 2809 ± 0.4 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 4 |
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 | 0.0894 |
Residual factor for significantly intense reflections | 0.0543 |
Weighted residual factors for significantly intense reflections | 0.0966 |
Weighted residual factors for all reflections included in the refinement | 0.1105 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
Diffraction radiation wavelength | 0.7107 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/4027853.html
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