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Information card for entry 8103381
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| Coordinates | 8103381.cif |
|---|
| Common name | KN-93 phosphate salt methanolate |
|---|---|
| Chemical name | N-(2-{[[(2E)-3-(4-chlorophenyl)-2-propenyl](methyl)amino]methyl}phenyl)-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide phosphate salt methanolate |
| Formula | C27 H36 Cl N2 O9 P S |
| Calculated formula | C27 H36 Cl N2 O9 P S |
| SMILES | P(=O)(O)(O)[O-].S(=O)(=O)(N(CCO)c1c(C[NH+](C)C/C=C/c2ccc(Cl)cc2)cccc1)c1ccc(OC)cc1.OC |
| Title of publication | Crystal structure of N-(2-{[(2E)-3-(4-chlorophenyl)-2-propenyl]-(methyl)ammonio}methylphenyl)-N-(2-hydroxyethyl)- 4-methoxybenzenesulfonamide dihydrogen phosphate — methanol (1:1), [C26H30ClN2SO4][H2PO4] · CH4O |
| Authors of publication | Sabino Maggi; Giuseppe Chita; Claudio Bruno; Angelo Lovece; Giovanni Lentini |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2012 |
| Journal volume | 227 |
| Journal issue | 2 |
| Pages of publication | 220 |
| a | 36.495 ± 0.003 Å |
| b | 8.5574 ± 0.0004 Å |
| c | 20.487 ± 0.004 Å |
| α | 90° |
| β | 101.177 ± 0.015° |
| γ | 90° |
| Cell volume | 6276.8 ± 1.4 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.1221 |
| Residual factor for significantly intense reflections | 0.0522 |
| Weighted residual factors for significantly intense reflections | 0.1021 |
| Weighted residual factors for all reflections included in the refinement | 0.1245 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176728 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8103381.cif |
| 171772 | 2015-12-31 | cif/ (antanas@kurmis) Removing surrounding qoutes ("'") from the _chemical_name_common tag values in multiple entries. |
8103381.cif |
| 62142 | 2012-07-07 | cif/ Adding structures of 8103381 via cif-deposit CGI script. |
8103381.cif |
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