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Information card for entry 2233981
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| Coordinates | 2233981.cif |
|---|---|
| Structure factors | 2233981.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | <i>N</i>-{2-[2,3-bis(methoxycarbonyl)guanido]-5-(phenylthio)phenyl}-\ 2-methoxyacetamide |
|---|---|
| Chemical name | Methyl <i>N</i>-({[2-(2-methoxyacetamido)-4- (phenylsulfanyl)phenyl]amino}[(methoxycarbonyl)imino]methyl)carbamate |
| Formula | C20 H22 N4 O6 S |
| Calculated formula | C20 H22 N4 O6 S |
| SMILES | S(c1cc(NC(=O)COC)c(N/C(=N/C(=O)OC)NC(=O)OC)cc1)c1ccccc1 |
| Title of publication | Methyl <i>N</i>-({[2-(2-methoxyacetamido)-4-(phenylsulfanyl)phenyl]amino}[(methoxycarbonyl)imino]methyl)carbamate |
| Authors of publication | Fun, Hoong-Kun; Hemamalini, Madhukar; Divya, K.; Narayana, B.; Sarojini, B. K. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 3 |
| Pages of publication | o581 - o582 |
| a | 10.6975 ± 0.0007 Å |
| b | 10.6921 ± 0.0007 Å |
| c | 18.3732 ± 0.0013 Å |
| α | 90° |
| β | 91.068 ± 0.001° |
| γ | 90° |
| Cell volume | 2101.1 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.038 |
| Residual factor for significantly intense reflections | 0.0332 |
| Weighted residual factors for significantly intense reflections | 0.0928 |
| Weighted residual factors for all reflections included in the refinement | 0.0966 |
| 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 |
|---|---|---|---|
| 201979 (current) | 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. |
2233981.cif 2233981.hkl |
| 181261 | 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 2/23/39. |
2233981.cif 2233981.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. |
2233981.cif 2233981.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233981.cif 2233981.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. | 2233981.cif 2233981.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2233981.cif 2233981.hkl |
| 51239 | 2012-04-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2233981 via cif-deposit CGI script. |
2233981.cif |
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Users of the data should acknowledge the original authors of the
structural data.