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Information card for entry 2230604
Preview
| Coordinates | 2230604.cif |
|---|---|
| Structure factors | 2230604.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 9-(2-Chlorobenzyloxy)-6,7-dihydro-2<i>H</i>- benzo[<i>c</i>][1,2,4]triazolo[4,3-<i>a</i>]azepin-3(5<i>H</i>)-one |
|---|---|
| Formula | C18 H16 Cl N3 O2 |
| Calculated formula | C18 H16 Cl N3 O2 |
| SMILES | c1(ccccc1COc1ccc2c(c1)CCCn1c2n[nH]c1=O)Cl |
| Title of publication | 9-(2-Chlorobenzyloxy)-6,7-dihydro-2<i>H</i>-benzo[<i>c</i>][1,2,4]triazolo[4,3-<i>a</i>]azepin-3(5<i>H</i>)-one |
| Authors of publication | Jin, Da-Cheng; Zhang, Wen-Bin; Piao, Feng-Yu; Han, Rong-Bi |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 7 |
| Pages of publication | o1821 |
| a | 28.421 ± 0.011 Å |
| b | 8.009 ± 0.004 Å |
| c | 14.896 ± 0.008 Å |
| α | 90° |
| β | 112.654 ± 0.018° |
| γ | 90° |
| Cell volume | 3129 ± 3 Å3 |
| Cell temperature | 291 ± 2 K |
| Ambient diffraction temperature | 291 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0454 |
| Residual factor for significantly intense reflections | 0.0396 |
| Weighted residual factors for significantly intense reflections | 0.1092 |
| Weighted residual factors for all reflections included in the refinement | 0.1126 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| 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. |
2230604.cif 2230604.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. |
2230604.cif 2230604.hkl |
| 181228 | 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 2/23/06. |
2230604.cif 2230604.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. |
2230604.cif 2230604.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230604.cif 2230604.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. | 2230604.cif 2230604.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230604.cif 2230604.hkl |
| 23417 | 2011-08-08 | hkl/ Adding Fobs data for the recently deposited coordinates from IUCr. |
2230604.cif 2230604.hkl |
| 22908 | 2011-08-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2230604 via cif-deposit CGI script. |
2230604.cif |
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Users of the data should acknowledge the original authors of the
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