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Information card for entry 4035409
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Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 4035409.cif |
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Original paper (by DOI) | HTML |
Formula | C17 H20 N2 O4 |
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Calculated formula | C17 H20 N2 O4 |
SMILES | OC(=O)[C@@H]1n2c(C(=O)N(CC)[C@H]1c1ccc(cc1)C)ccc2.O.OC(=O)[C@H]1n2c(C(=O)N(CC)[C@@H]1c1ccc(cc1)C)ccc2.O |
Title of publication | Unusually Reactive Cyclic Anhydride Expands the Scope of the Castagnoli-Cushman Reaction. |
Authors of publication | Chizhova, Maria; Khoroshilova, Olesya; Dar'in, Dmitry; Krasavin, Mikhail |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2018 |
Journal volume | 83 |
Journal issue | 20 |
Pages of publication | 12722 - 12733 |
a | 13.6553 ± 0.0003 Å |
b | 20.2125 ± 0.0005 Å |
c | 11.5578 ± 0.0003 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 3190.04 ± 0.13 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 4 |
Space group number | 33 |
Hermann-Mauguin space group symbol | P n 21 a |
Hall space group symbol | P -2ac -2n |
Residual factor for all reflections | 0.059 |
Residual factor for significantly intense reflections | 0.0567 |
Weighted residual factors for significantly intense reflections | 0.1457 |
Weighted residual factors for all reflections included in the refinement | 0.1507 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
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/4035409.html
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Users of the data should acknowledge the original authors of the
structural data.