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Information card for entry 2228214
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| Coordinates | 2228214.cif |
|---|---|
| Structure factors | 2228214.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | <i>N</i>-morpholino-<i>N</i>'-[(1<i>R</i>,4a<i>S</i>,10a<i>R</i>)- dehydroabietyl]thiourea |
|---|---|
| Chemical name | (1<i>R</i>,4a<i>S</i>,10a<i>R</i>)-1,4a-dimethyl-<i>N</i>-[(morpholin-4-\ yl)carbothioyl]-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-\ 1-carboxamide |
| Formula | C25 H36 N2 O2 S |
| Calculated formula | C25 H36 N2 O2 S |
| SMILES | S=C(NC(=O)[C@@]1(CCC[C@@]2(c3ccc(cc3CC[C@@H]12)C(C)C)C)C)N1CCOCC1 |
| Title of publication | (1<i>R</i>,4a<i>S</i>,10a<i>R</i>)-1,4a-Dimethyl-<i>N</i>-[(morpholin-4-yl)carbothioyl]-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxamide |
| Authors of publication | Rao, Xiao-Ping; Wu, Yong; Song, Zhan-Qian; Shang, Shi-Bin |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 12 |
| Pages of publication | o3079 - o3080 |
| a | 9.887 ± 0.002 Å |
| b | 15.114 ± 0.003 Å |
| c | 16.128 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2410 ± 0.8 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.101 |
| Residual factor for significantly intense reflections | 0.0694 |
| Weighted residual factors for significantly intense reflections | 0.1674 |
| Weighted residual factors for all reflections included in the refinement | 0.1888 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.001 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201978 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2228214.cif 2228214.hkl |
| 181203 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/82. |
2228214.cif 2228214.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2228214.cif 2228214.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228214.cif 2228214.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. | 2228214.cif 2228214.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228214.cif 2228214.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2228214.cif 2228214.hkl |
| 5764 | 2011-01-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2228212, 2228213, 2228214, 2228215, 2228216, 2228217, 2228218, 2228219, 2228220, 2228221 via cif-deposit CGI script. |
2228214.cif |
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