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Information card for entry 4504257
Preview
| Coordinates | 4504257.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H19 N3 O5 S |
|---|---|
| Calculated formula | C17 H19 N3 O5 S |
| SMILES | S(=O)(C)C.O=C(Nc1ccc(cc1)C(=O)C)Nc1ccc(N(=O)=O)cc1 |
| Title of publication | Crystal Structures ofN-Aryl-N'-4-Nitrophenyl Ureas: Molecular Conformation and Weak Interactions Direct the Strong Hydrogen Bond Synthon |
| Authors of publication | Reddy, L. Sreenivas; Chandran, Sreekanth K.; George, Sumod; Babu, N. Jagadeesh; Nangia, Ashwini |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2007 |
| Journal volume | 7 |
| Journal issue | 12 |
| Pages of publication | 2675 - 2690 |
| a | 6.0509 ± 0.0006 Å |
| b | 12.4575 ± 0.0012 Å |
| c | 12.5937 ± 0.0011 Å |
| α | 78.12 ± 0.002° |
| β | 82.891 ± 0.002° |
| γ | 80.105 ± 0.002° |
| Cell volume | 911.3 ± 0.15 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.098 |
| Residual factor for significantly intense reflections | 0.0531 |
| Weighted residual factors for significantly intense reflections | 0.1352 |
| Weighted residual factors for all reflections included in the refinement | 0.1559 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.889 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4504257.cif |
| 211134 | 2018-09-23 | cif/4/ Updating bibliography in entries 4504246-4504262, 4511328. Marking entry 4511328 as a duplicate of entry 4504254. |
4504257.cif |
| 179577 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/42. |
4504257.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4504257.cif |
| 45002 | 2012-03-20 | ../uploads/cif-deposit/cod/cif Adding structures of 4504257 via cif-deposit CGI script. |
4504257.cif |
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Users of the data should acknowledge the original authors of the
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