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Information card for entry 2234692
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| Coordinates | 2234692.cif |
|---|---|
| Structure factors | 2234692.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | Methyl 2-({6-[(1-methoxy-2-methyl-1-oxopropan-2- yl)carbamoyl]pyridin-2-yl}formamido)-2-methylpropanoate |
|---|---|
| Formula | C17 H23 N3 O6 |
| Calculated formula | C17 H23 N3 O6 |
| SMILES | O=C(NC(C(=O)OC)(C)C)c1nc(ccc1)C(=O)NC(C(=O)OC)(C)C |
| Title of publication | Methyl 2-({6-[(1-methoxy-2-methyl-1-oxopropan-2-yl)carbamoyl]pyridin-2-yl}formamido)-2-methylpropanoate |
| Authors of publication | Al-Omar, Mohamed A.; Amr, Abdel-Galil E.; Ghabbour, Hazem A.; Quah, Ching Kheng; Fun, Hoong-Kun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 5 |
| Pages of publication | o1377 - o1378 |
| a | 10.2307 ± 0.001 Å |
| b | 9.3038 ± 0.0011 Å |
| c | 20.652 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1965.7 ± 0.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.0668 |
| Residual factor for significantly intense reflections | 0.0502 |
| Weighted residual factors for significantly intense reflections | 0.1233 |
| Weighted residual factors for all reflections included in the refinement | 0.1331 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.905 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
2234692.cif 2234692.hkl |
| 181268 | 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 2/23/46. |
2234692.cif 2234692.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. |
2234692.cif 2234692.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234692.cif 2234692.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. | 2234692.cif 2234692.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234692.cif 2234692.hkl |
| 60187 | 2012-06-14 | cif/ Adding structures of 2234692 via cif-deposit CGI script. |
2234692.cif |
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Users of the data should acknowledge the original authors of the
structural data.