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Information card for entry 2239307
Preview
| Coordinates | 2239307.cif |
|---|---|
| Structure factors | 2239307.hkl |
| Original IUCr paper | HTML |
| Chemical name | (±)-4,12,15,18,26-Pentahydroxy-13,17-dioxaheptacyclo[14.10.0.0^3,14^.0^4,12^.0^6,11^.0^18,26^.0^19,24^]hexacosa-1,3(14),6(11),7,9,15,19,21,23-nonaene-5,25-dione methanol disolvate |
|---|---|
| Formula | C26 H22 O11 |
| Calculated formula | C26 H22 O11 |
| SMILES | c1(c2c(cc3c1O[C@]1(c4ccccc4C(=O)[C@@]31O)O)[C@]1([C@](c3ccccc3C1=O)(O2)O)O)O.CO.CO.c1(c2c(cc3c1O[C@@]1(c4ccccc4C(=O)[C@]31O)O)[C@@]1([C@@](c3ccccc3C1=O)(O2)O)O)O.CO.CO |
| Title of publication | (±)-4,12,15,18,26-Pentahydroxy-13,17-dioxaheptacyclo[14.10.0.0^3,14^.0^4,12^.0^6,11^.0^18,26^.0^19,24^]hexacosa-1,3(14),6(11),7,9,15,19,21,23-nonaene-5,25-dione methanol disolvate |
| Authors of publication | Gil, Maayan; Almog, Joseph; Dubnikova, Faina; Bogoslavski, Benny; Cohen, Shmuel |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 5 |
| Pages of publication | o506 |
| a | 8.8243 ± 0.0013 Å |
| b | 10.3974 ± 0.0016 Å |
| c | 14.348 ± 0.002 Å |
| α | 72.936 ± 0.003° |
| β | 74.639 ± 0.002° |
| γ | 75.792 ± 0.003° |
| Cell volume | 1193.3 ± 0.3 Å3 |
| Cell temperature | 295 ± 1 K |
| Ambient diffraction temperature | 295 ± 1 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1145 |
| Residual factor for significantly intense reflections | 0.0667 |
| Weighted residual factors for significantly intense reflections | 0.1329 |
| Weighted residual factors for all reflections included in the refinement | 0.1527 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.005 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181893 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/93. |
2239307.cif 2239307.hkl |
| 181312 | 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 2/23/93. |
2239307.cif 2239307.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. |
2239307.cif 2239307.hkl |
| 109248 | 2014-04-10 | cif/ hkl/ Adding structures of 2239307 via cif-deposit CGI script. |
2239307.cif 2239307.hkl |
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