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Information card for entry 2241368
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| Coordinates | 2241368.cif |
|---|---|
| Structure factors | 2241368.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (<i>tert</i>-Butylcarbamoyl)(4-chloro-2-oxo-2<i>H</i>-chromen-3-yl)methyl acetate |
|---|---|
| Formula | C17 H18 Cl N O5 |
| Calculated formula | C17 H18 Cl N O5 |
| SMILES | c1(=O)c(c(c2c(cccc2)o1)Cl)C(C(=O)NC(C)(C)C)OC(=O)C |
| Title of publication | Crystal structure of (<i>tert</i>-butylcarbamoyl)(4-chloro-2-oxo-2<i>H</i>-chromen-3-yl)methyl acetate |
| Authors of publication | Moriguchi, Tetsuji; Jalli, Venkataprasad; Krishnamurthy, Suvratha; Tsuge, Akihiko; Yoja, Kenji |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 12 |
| Pages of publication | o1002 |
| a | 29.831 ± 0.002 Å |
| b | 29.831 ± 0.002 Å |
| c | 9.7983 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 7551.2 ± 0.9 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 90 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 148 |
| Hermann-Mauguin space group symbol | R -3 |
| Hall space group symbol | -R 3 |
| Residual factor for all reflections | 0.0314 |
| Residual factor for significantly intense reflections | 0.027 |
| Weighted residual factors for significantly intense reflections | 0.0821 |
| Weighted residual factors for all reflections included in the refinement | 0.0943 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.121 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2241368.cif 2241368.hkl |
| 181914 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/13. |
2241368.cif 2241368.hkl |
| 170602 | 2015-11-29 | cif/ hkl/ Adding structures of 2241368 via cif-deposit CGI script. |
2241368.cif 2241368.hkl |
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Users of the data should acknowledge the original authors of the
structural data.