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Information card for entry 4025760
Preview
| Coordinates | 4025760.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C24 H21 N O2 |
|---|---|
| Calculated formula | C24 H21 N O2 |
| SMILES | [C@H]1(C=C(C(=O)N1Cc1ccccc1)c1ccc(cc1)OC)c1ccccc1 |
| Title of publication | Formation of γ-Oxoacids and 1H-Pyrrol-2(5H)-ones from α,β-Unsaturated Ketones and Ethyl Nitroacetate |
| Authors of publication | Maialen Aginagalde; Tamara Bello; Carme Masdeu; Yosu Vara; Ana Arrieta; Fernando P. Cossío |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2010 |
| Journal volume | 75 |
| Pages of publication | 7435 - 7438 |
| a | 5.5473 ± 0.0002 Å |
| b | 18.097 ± 0.0009 Å |
| c | 18.1136 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1818.42 ± 0.15 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0517 |
| Residual factor for significantly intense reflections | 0.0317 |
| Weighted residual factors for significantly intense reflections | 0.0469 |
| Weighted residual factors for all reflections included in the refinement | 0.049 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.76 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4025760.cif |
| 176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4025760.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4025760.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4025760.cif |
| 11565 | 2011-02-15 | ../uploads/cif-deposit/cod/cif Adding structures of 4025760 via cif-deposit CGI script. |
4025760.cif |
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Users of the data should acknowledge the original authors of the
structural data.