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Information card for entry 7243744
Preview
Coordinates | 7243744.cif |
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Original paper (by DOI) | HTML |
Formula | C15 H14 Fe O7 |
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Calculated formula | C15 H14 Fe O7 |
SMILES | [Fe]123([C]4(OC(=O)C(=C)CC(=O)OC)=[CH]1[CH]2=[CH]3CC4)(C#[O])(C#[O])C#[O] |
Title of publication | ItaCORMs: Conjugation with a CO-releasing Unit greatly Enhances the Anti-inflammatory Activity of Itaconates |
Authors of publication | Krause, Bernhard Markus; Bauer, Britta; Neudoerfl, Joerg; Wieder, Thomas; Schmalz, Hans Günther |
Journal of publication | RSC Medicinal Chemistry |
Year of publication | 2021 |
a | 11.3484 ± 0.0002 Å |
b | 7.4781 ± 0.0001 Å |
c | 36.737 ± 0.0006 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 3117.67 ± 0.09 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 4 |
Space group number | 60 |
Hermann-Mauguin space group symbol | P b c n |
Hall space group symbol | -P 2n 2ab |
Residual factor for all reflections | 0.0381 |
Residual factor for significantly intense reflections | 0.036 |
Weighted residual factors for significantly intense reflections | 0.0935 |
Weighted residual factors for all reflections included in the refinement | 0.0945 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.093 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
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269974 (current) | 2021-10-16 | cif/ Adding structures of 7243743, 7243744 via cif-deposit CGI script. |
7243744.cif |
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Users of the data should acknowledge the original authors of the
structural data.