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Information card for entry 2017691
Preview
| Coordinates | 2017691.cif |
|---|---|
| Structure factors | 2017691.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | ethyl 3-[1-(5,5-dimethyl-2-oxo-1,3,2-dioxaphosphorin-2-yl)propan-2-ylidene]carbazate |
|---|---|
| Formula | C11 H21 N2 O5 P |
| Calculated formula | C11 H21 N2 O5 P |
| SMILES | P1(=O)(OCC(CO1)(C)C)CC(=N\NC(=O)OCC)/C |
| Title of publication | Ethyl 3-[1-(5,5-dimethyl-2-oxo-1,3,2-dioxaphosphorin-2-yl)propan-2-ylidene]carbazate: a combined X-ray and density functional theory (DFT) study |
| Authors of publication | Arfaoui, Youssef; Kouass, Salah; Salah, Nesrine; Ben Akacha, Azaiez; Guesmi, Abderrahmen |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 7 |
| Pages of publication | o353 - o355 |
| a | 7.235 ± 0.002 Å |
| b | 10.823 ± 0.004 Å |
| c | 9.545 ± 0.003 Å |
| α | 90° |
| β | 98.78 ± 0.02° |
| γ | 90° |
| Cell volume | 738.7 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0306 |
| Residual factor for significantly intense reflections | 0.028 |
| Weighted residual factors for significantly intense reflections | 0.0785 |
| Weighted residual factors for all reflections included in the refinement | 0.0802 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2017691.cif 2017691.hkl |
| 201957 | 2017-10-13 | cif/2/ Marking COD entries in range 2/01 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2017691.cif 2017691.hkl |
| 180845 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/76. |
2017691.cif 2017691.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2017691.cif 2017691.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2017691.cif 2017691.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2017691.cif 2017691.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2017691.cif 2017691.hkl |
| 1452 | 2010-10-08 | hkl/ Adding Fobs data for the recent IUCr structure deposition. NB. This revision is recomitted anew after it appeared that in the original COD repository revision file '1452' was corrupt. |
2017691.cif 2017691.hkl |
| 1284 | 2010-08-08 | cif/2/ Adding the processed IUCr 2010 June and July CIFs. |
2017691.cif |
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Users of the data should acknowledge the original authors of the
structural data.