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Information card for entry 8103275
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| Coordinates | 8103275.cif |
|---|---|
| External links | PubChem |
| Formula | C38 H52 N2 O12 |
|---|---|
| Calculated formula | C38 H52 N2 O12 |
| SMILES | O(c1cc(c2C[C@@H]3N(CC[C@]4(CC(=O)C(=C[C@H]34)OC)c2c1O)C)c1cc(OC)c(O)c2c1C[C@@H]1N(CC[C@@]32CC(=O)C(=C[C@H]13)OC)C)C.O.O.O.O |
| Title of publication | Crystal structure of 1,1'-disinomenine tetrahydrate, C38H44N2O8 · 4H2O |
| Authors of publication | Xiao-Ling Wang; Bing-Rui Liu |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2012 |
| Journal volume | 227 |
| Journal issue | 1 |
| Pages of publication | 93 |
| a | 9.101 ± 0.002 Å |
| b | 9.559 ± 0.002 Å |
| c | 21.03 ± 0.005 Å |
| α | 90° |
| β | 93.879 ± 0.003° |
| γ | 90° |
| Cell volume | 1825.3 ± 0.7 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 | 0.0474 |
| Residual factor for significantly intense reflections | 0.0385 |
| Weighted residual factors for significantly intense reflections | 0.0846 |
| Weighted residual factors for all reflections included in the refinement | 0.0889 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301880 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure. |
8103275.cif |
| 211175 | 2018-09-26 | cif/ Removing _chemical_name_systematic and _chemical_name_common data items with placeholder values from 513 entries in range 8. |
8103275.cif |
| 176728 | 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. |
8103275.cif |
| 52240 | 2012-04-09 | ../uploads/cif-deposit/cod/cif Adding structures of 8103275 via cif-deposit CGI script. |
8103275.cif |
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Users of the data should acknowledge the original authors of the
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