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Information card for entry 2232116
Preview
| Coordinates | 2232116.cif |
|---|---|
| Structure factors | 2232116.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | Isopropyl 4-nitrobenzoate |
|---|---|
| Formula | C10 H11 N O4 |
| Calculated formula | C10 H11 N O4 |
| SMILES | O(C(=O)c1ccc(N(=O)=O)cc1)C(C)C |
| Title of publication | Isopropyl 4-nitrobenzoate |
| Authors of publication | Zou, Pei; Xie, Min-Hao; Wu, Hao; Liu, Ya-Ling; Chen, Zheng-Ping |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 10 |
| Pages of publication | o2806 |
| a | 6.729 ± 0.004 Å |
| b | 7.192 ± 0.004 Å |
| c | 10.388 ± 0.006 Å |
| α | 94.751 ± 0.009° |
| β | 92.503 ± 0.007° |
| γ | 95.901 ± 0.01° |
| Cell volume | 497.7 ± 0.5 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 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 | 0.0667 |
| Residual factor for significantly intense reflections | 0.0458 |
| Weighted residual factors for significantly intense reflections | 0.1309 |
| Weighted residual factors for all reflections included in the refinement | 0.1501 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2232116.cif 2232116.hkl |
| 201979 | 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. |
2232116.cif 2232116.hkl |
| 181243 | 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 2/23/21. |
2232116.cif 2232116.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. |
2232116.cif 2232116.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232116.cif 2232116.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. | 2232116.cif 2232116.hkl |
| 29951 | 2011-11-08 | hkl/ Adding the most recent Fobs data from the IUCr journals. |
2232116.cif 2232116.hkl |
| 29410 | 2011-11-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2232116 via cif-deposit CGI script. |
2232116.cif |
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Users of the data should acknowledge the original authors of the
structural data.