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Information card for entry 7052009
Preview
Coordinates | 7052009.cif |
---|---|
Original paper (by DOI) | HTML |
External links | ChemSpider |
Chemical name | 5-Ethyluracil |
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Formula | C6 H8 N2 O2 |
Calculated formula | C6 H8 N2 O2 |
SMILES | O=C1NC=C(C(=O)N1)CC |
Title of publication | The observed and energetically feasible crystal structures of 5-substituted uracils |
Authors of publication | Barnett, Sarah A.; Hulme, Ashley T.; Issa, Nizar; Lewis, Thomas C.; Price, Louise S.; Tocher, Derek A.; Price, Sarah L. |
Journal of publication | New Journal of Chemistry |
Year of publication | 2008 |
Journal volume | 32 |
Journal issue | 10 |
Pages of publication | 1761 |
a | 3.9193 ± 0.0018 Å |
b | 5.754 ± 0.003 Å |
c | 14.366 ± 0.007 Å |
α | 100.027 ± 0.007° |
β | 96.109 ± 0.007° |
γ | 92.374 ± 0.008° |
Cell volume | 316.6 ± 0.3 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0915 |
Residual factor for significantly intense reflections | 0.0609 |
Weighted residual factors for significantly intense reflections | 0.1342 |
Weighted residual factors for all reflections included in the refinement | 0.1453 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.931 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
211196 (current) | 2018-09-27 | cod/ Removing the _chemical_name_common and _chemical_name_systematic data items that contained the summary chemical formula instead of the chemical name from 6249 entries. |
7052009.cif |
202017 | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7052009.cif |
180074 | 2016-03-26 | cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/20. |
7052009.cif |
120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7052009.cif |
35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7052009.cif |
1173 | 2010-05-16 | cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing. | 7052009.cif |
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