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Information card for entry 2227405
Preview
| Coordinates | 2227405.cif |
|---|---|
| Structure factors | 2227405.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-(5-Bromopentyl)-4-chloro-5-[2-(4-methoxyphenyl)ethylamino]pyridazin- 3(2<i>H</i>)-one |
|---|---|
| Formula | C18 H23 Br Cl N3 O2 |
| Calculated formula | C18 H23 Br Cl N3 O2 |
| SMILES | BrCCCCCn1ncc(c(c1=O)Cl)NCCc1ccc(cc1)OC |
| Title of publication | 2-(5-Bromopentyl)-4-chloro-5-[2-(4-methoxyphenyl)ethylamino]pyridazin-3(2<i>H</i>)-one |
| Authors of publication | Wang, Hai-Quan; Chen, Wang-Zhong; Chen, Wen-Hua; Xi, Bao-Min |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 9 |
| Pages of publication | o2215 |
| a | 9.7728 ± 0.0014 Å |
| b | 12.6178 ± 0.0019 Å |
| c | 15.5 ± 0.002 Å |
| α | 94.803 ± 0.002° |
| β | 96.38 ± 0.002° |
| γ | 91.035 ± 0.002° |
| Cell volume | 1892.1 ± 0.5 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0635 |
| Residual factor for significantly intense reflections | 0.0444 |
| Weighted residual factors for significantly intense reflections | 0.1236 |
| Weighted residual factors for all reflections included in the refinement | 0.1434 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.988 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181195 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/74. |
2227405.cif 2227405.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2227405.cif 2227405.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2227405.cif 2227405.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. | 2227405.cif 2227405.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2227405.cif 2227405.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2227405.cif 2227405.hkl |
| 4442 | 2010-12-17 | ../uploads/cif-deposit/cod/cif Adding structures of 2227405 via cif-deposit CGI script. |
2227405.cif |
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Users of the data should acknowledge the original authors of the
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