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Information card for entry 2232542
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| Coordinates | 2232542.cif |
|---|---|
| Structure factors | 2232542.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | tuberostemoamide hemihydrate |
|---|---|
| Chemical name | (1'<i>S</i>,2<i>R</i>,2'<i>R</i>,3'<i>S</i>,6'<i>R</i>)-3'-ethyl-4-methyl- 5<i>H</i>-5'-oxa-10'-azaspiro[furan-2,4'-tricyclo[8.3.0.0^2,6^]tridecane]- 5,11'-dione hemihydrate |
| Formula | C17 H24 N O4.5 |
| Calculated formula | C17 H24 N O4.5 |
| SMILES | O=C1CC[C@@H]2N1CCC[C@H]1O[C@@]3(OC(=O)C(=C3)C)[C@H]([C@H]21)CC.O |
| Title of publication | Tuberostemoamide hemihydrate |
| Authors of publication | Zhang, Rong-Rong; Ma, Zhi-Guo; Li, Guo-Qiang; But, Paul Pui-Hay; Jiang, Ren-Wang |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 11 |
| Pages of publication | o3056 |
| a | 8.6412 ± 0.0002 Å |
| b | 10.7998 ± 0.0002 Å |
| c | 36.1685 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3375.36 ± 0.12 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.053 |
| Residual factor for significantly intense reflections | 0.0497 |
| Weighted residual factors for significantly intense reflections | 0.1376 |
| Weighted residual factors for all reflections included in the refinement | 0.1421 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2232542.cif 2232542.hkl |
| 181247 | 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 2/23/25. |
2232542.cif 2232542.hkl |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
2232542.cif 2232542.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232542.cif 2232542.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2232542.cif 2232542.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232542.cif 2232542.hkl |
| 31216 | 2011-12-12 | ../uploads/cif-deposit/cod/cif Adding structures of 2232542 via cif-deposit CGI script. |
2232542.cif |
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Users of the data should acknowledge the original authors of the
structural data.