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Information card for entry 1548559
Preview
Coordinates | 1548559.cif |
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Original paper (by DOI) | HTML |
Formula | C27 H25 Cl N2 O5 |
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Calculated formula | C27 H25 Cl N2 O5 |
SMILES | Clc1cc(C(=O)O[C@@H]2N(C(=O)Cc3ccccc3)[C@H](C(=O)N([C@@H]2O)C)Cc2ccccc2)ccc1 |
Title of publication | The Outcome of the Oxidations of Unusual Enediamide Motifs Is Governed by the Stabilities of the Intermediate Iminium Ions |
Authors of publication | Muneer Ahamed; Bun Chan; Paul Jensen; Matthew H. Todd |
Journal of publication | Plos One |
Year of publication | 2012 |
Journal volume | 7 |
Pages of publication | 47224 |
a | 8.6489 ± 0.0013 Å |
b | 10.414 ± 0.0015 Å |
c | 27.136 ± 0.004 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2444.1 ± 0.6 Å3 |
Cell temperature | 140 ± 2 K |
Ambient diffraction temperature | 140 ± 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 | 0.0685 |
Residual factor for significantly intense reflections | 0.0334 |
Weighted residual factors for significantly intense reflections | 0.0366 |
Weighted residual factors for all reflections included in the refinement | 0.0397 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.934 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
288183 (current) | 2023-12-08 | cod/ Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data names replacement file from cod-tools revision 9827. This change affected only the misspelt variants of the '_atom_site_symmetry_multiplicity' data name. |
1548559.cif |
204650 | 2018-01-02 | cif/ Adding structures of 1548559 via cif-deposit CGI script. |
1548559.cif |
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Users of the data should acknowledge the original authors of the
structural data.