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Information card for entry 2240018
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| Coordinates | 2240018.cif |
|---|---|
| Structure factors | 2240018.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 7-Phenyl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoate 1,3-dihydroxy-2-(hydroxymethyl)propan-2-aminium monohydrate |
|---|---|
| Formula | C26 H39 N O8 |
| Calculated formula | C26 H39 N O8 |
| SMILES | O=C([O-])CCCCCC(c1ccccc1)C1=C(C(=O)C(=C(C1=O)C)C)C.OCC([NH3+])(CO)CO.O |
| Title of publication | Crystal structure of 7-phenyl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoate 1,3-dihydroxy-2-(hydroxymethyl)propan-2-aminium monohydrate: a new solid form of seratrodast |
| Authors of publication | Lou, Benyong |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 10 |
| Pages of publication | 228 - 230 |
| a | 23.506 ± 0.009 Å |
| b | 9.665 ± 0.004 Å |
| c | 11.344 ± 0.005 Å |
| α | 90° |
| β | 94.223 ± 0.007° |
| γ | 90° |
| Cell volume | 2570.2 ± 1.8 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.1284 |
| Residual factor for significantly intense reflections | 0.0736 |
| Weighted residual factors for significantly intense reflections | 0.2085 |
| Weighted residual factors for all reflections included in the refinement | 0.288 |
| 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 |
|---|---|---|---|
| 181900 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/00 |
2240018.cif 2240018.hkl |
| 181320 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/00. |
2240018.cif 2240018.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240018.cif 2240018.hkl |
| 124364 | 2014-09-28 | cif/ hkl/ Adding structures of 2240018 via cif-deposit CGI script. |
2240018.cif 2240018.hkl |
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