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Information card for entry 2229250
Preview
| Coordinates | 2229250.cif |
|---|---|
| Structure factors | 2229250.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | Methyl 2-{2-[(<i>E</i>)-(2-hydroxy-3- methoxybenzylidene)amino]ethylamino}cyclopentene-1-carbodithioate |
|---|---|
| Formula | C17 H22 N2 O2 S2 |
| Calculated formula | C17 H22 N2 O2 S2 |
| SMILES | S(C)C(=S)C1=C(NCC/N=C/c2c(O)c(OC)ccc2)CCC1 |
| Title of publication | Methyl 2-{2-[(<i>E</i>)-(2-hydroxy-3-methoxybenzylidene)amino]ethylamino}cyclopentene-1-carbodithioate |
| Authors of publication | Menati, Saeid; Kakanejadi, Ali; Taeb, Abbas; Bruno, Giuseppe; Amiri Rudbari, Hadi |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 2 |
| Pages of publication | o535 |
| a | 7.7933 ± 0.0002 Å |
| b | 10.3486 ± 0.0002 Å |
| c | 11.9532 ± 0.0003 Å |
| α | 108.038 ± 0.001° |
| β | 93.349 ± 0.001° |
| γ | 100.296 ± 0.001° |
| Cell volume | 895.19 ± 0.04 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0403 |
| Residual factor for significantly intense reflections | 0.0358 |
| Weighted residual factors for significantly intense reflections | 0.1035 |
| Weighted residual factors for all reflections included in the refinement | 0.1093 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201978 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2229250.cif 2229250.hkl |
| 181213 | 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 2/22/92. |
2229250.cif 2229250.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2229250.cif 2229250.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229250.cif 2229250.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. | 2229250.cif 2229250.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229250.cif 2229250.hkl |
| 14261 | 2011-03-09 | Adding the Fobs data for the recenty deposited IUCr structrures. | 2229250.cif 2229250.hkl |
| 12341 | 2011-03-05 | ../uploads/cif-deposit/cod/cif Adding structures of 2229250 via cif-deposit CGI script. |
2229250.cif |
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Users of the data should acknowledge the original authors of the
structural data.