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Information card for entry 2234752
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| Coordinates | 2234752.cif |
|---|---|
| Structure factors | 2234752.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Ethyl 7-oxo-3,5-diphenyl-1,4-diazepane-2-carboxylate |
|---|---|
| Formula | C20 H22 N2 O3 |
| Calculated formula | C20 H22 N2 O3 |
| SMILES | O(CC)C(=O)[C@@H]1NC(=O)C[C@H](N[C@H]1c1ccccc1)c1ccccc1.O(CC)C(=O)[C@H]1NC(=O)C[C@@H](N[C@@H]1c1ccccc1)c1ccccc1 |
| Title of publication | Ethyl 7-oxo-3,5-diphenyl-1,4-diazepane-2-carboxylate |
| Authors of publication | Jagadeesan, G.; Sethusankar, K.; Selvakumar, P.; Thennarasu, S.; Mandal, A. B. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 5 |
| Pages of publication | o1525 - o1526 |
| a | 9.5352 ± 0.0003 Å |
| b | 14.8809 ± 0.0004 Å |
| c | 15.08 ± 0.0004 Å |
| α | 61.65 ± 0.001° |
| β | 82.153 ± 0.002° |
| γ | 71.344 ± 0.002° |
| Cell volume | 1783.86 ± 0.09 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0867 |
| Residual factor for significantly intense reflections | 0.0517 |
| Weighted residual factors for significantly intense reflections | 0.1583 |
| Weighted residual factors for all reflections included in the refinement | 0.1808 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.154 |
| 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. |
2234752.cif 2234752.hkl |
| 181269 | 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 2/23/47. |
2234752.cif 2234752.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. |
2234752.cif 2234752.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234752.cif 2234752.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. | 2234752.cif 2234752.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234752.cif 2234752.hkl |
| 60251 | 2012-06-14 | cif/ Adding structures of 2234752 via cif-deposit CGI script. |
2234752.cif |
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Users of the data should acknowledge the original authors of the
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