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Information card for entry 2233995
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| Coordinates | 2233995.cif |
|---|---|
| Structure factors | 2233995.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | Methyl 1-ethyl-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylate monohydrate |
|---|---|
| Formula | C13 H16 N2 O4 |
| Calculated formula | C13 H16 N2 O4 |
| SMILES | c1(=O)c(cn(c2c1ccc(C)n2)CC)C(=O)OC.O |
| Title of publication | Methyl 1-ethyl-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylate monohydrate |
| Authors of publication | Yasmeen, Rehana; Zia-ur-Rehman, Muhammad; Khattak, Muhammad Azim; Arshad, Muhammad Nadeem; Khan, Islam Ullah |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 3 |
| Pages of publication | o630 - o631 |
| a | 4.6989 ± 0.0001 Å |
| b | 23.7246 ± 0.0007 Å |
| c | 11.3635 ± 0.0003 Å |
| α | 90° |
| β | 91.646 ± 0.001° |
| γ | 90° |
| Cell volume | 1266.27 ± 0.06 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0762 |
| Residual factor for significantly intense reflections | 0.0472 |
| Weighted residual factors for significantly intense reflections | 0.1331 |
| Weighted residual factors for all reflections included in the refinement | 0.1626 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.983 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2233995.cif 2233995.hkl |
| 181261 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/39. |
2233995.cif 2233995.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2233995.cif 2233995.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233995.cif 2233995.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. | 2233995.cif 2233995.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2233995.cif 2233995.hkl |
| 51255 | 2012-04-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2233995 via cif-deposit CGI script. |
2233995.cif |
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Users of the data should acknowledge the original authors of the
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