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Information card for entry 2241161
Preview
Coordinates | 2241161.cif |
---|---|
Structure factors | 2241161.hkl |
Original IUCr paper | HTML |
Chemical name | 5-[4-(Diethylamino)phenylmethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione |
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Formula | C17 H21 N O4 |
Calculated formula | C17 H21 N O4 |
SMILES | O1C(=O)C(=Cc2ccc(N(CC)CC)cc2)C(=O)OC1(C)C |
Title of publication | Crystal structure of 5-[4-(diethylamino)phenylmethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione |
Authors of publication | Stepina, Egija; Stepanovs, Dmitrijs; Mierina, Inese; Jure, Mara |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2015 |
Journal volume | 71 |
Journal issue | 10 |
Pages of publication | 1242 - 1244 |
a | 7.8662 ± 0.0002 Å |
b | 11.4601 ± 0.0003 Å |
c | 18.1517 ± 0.0006 Å |
α | 90° |
β | 96.858 ± 0.001° |
γ | 90° |
Cell volume | 1624.62 ± 0.08 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.112 |
Residual factor for significantly intense reflections | 0.0552 |
Weighted residual factors for significantly intense reflections | 0.1074 |
Weighted residual factors for all reflections included in the refinement | 0.1269 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
181912 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/11. |
2241161.cif 2241161.hkl |
176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
2241161.cif 2241161.hkl |
158429 | 2015-09-27 | cif/ hkl/ Adding structures of 2241161 via cif-deposit CGI script. |
2241161.cif 2241161.hkl |
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Users of the data should acknowledge the original authors of the
structural data.