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Information card for entry 2238462
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| Coordinates | 2238462.cif |
|---|---|
| Structure factors | 2238462.hkl |
| Original IUCr paper | HTML |
| Common name | <i>N</i>^2^-(4-Methoxysalicylidene)arginine hemihydrate |
|---|---|
| Chemical name | (2<i>S</i>)-5-{[Amino(iminiumyl)methyl]amino}-2-{[(1<i>Z</i>)-4-methoxy-2-oxidobenzylidene]azaniumyl}pentanoate hemihydrate |
| Formula | C14 H21 N4 O4.5 |
| Calculated formula | C14 H21 N4 O4.5 |
| SMILES | COc1ccc(c(c1)[O-])/C=[NH+]/[C@H](C(=O)[O-])CCCNC(=[NH2+])N.O |
| Title of publication | <i>N</i>^2^-(4-Methoxysalicylidene)arginine hemihydrate |
| Authors of publication | Sethuram, M.; Bhargavi, G.; Dhandapani, M.; Amirthaganesan, G.; NizamMohideen, M. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 8 |
| Pages of publication | o1301 - o1302 |
| a | 10.1828 ± 0.0011 Å |
| b | 10.3414 ± 0.0011 Å |
| c | 15.5542 ± 0.0016 Å |
| α | 90° |
| β | 102.688 ± 0.002° |
| γ | 90° |
| Cell volume | 1597.9 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0907 |
| Residual factor for significantly intense reflections | 0.0722 |
| Weighted residual factors for significantly intense reflections | 0.1561 |
| Weighted residual factors for all reflections included in the refinement | 0.1668 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.098 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181306 (current) | 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 2/23/84. |
2238462.cif 2238462.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. |
2238462.cif 2238462.hkl |
| 89416 | 2013-10-25 | cif/ (saulius@koala.ibt.lt) Adding links pointing to FOBS data to the recently deposited structures from IUCr. |
2238462.cif 2238462.hkl |
| 89414 | 2013-10-24 | cod/ (saulius@koala.ibt.lt) Adding FOBS data for the recently deposited IUCr structures. |
2238462.cif 2238462.hkl |
| 88329 | 2013-09-04 | cif/ Adding structures of 2238462 via cif-deposit CGI script. |
2238462.cif |
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Users of the data should acknowledge the original authors of the
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