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Information card for entry 2237311
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| Coordinates | 2237311.cif |
|---|---|
| Structure factors | 2237311.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | Desoxyhemigossypol 6-methyl ether |
|---|---|
| Chemical name | 6-Methoxy-10-methyl-7-(propan-2-yl)-2-oxatricyclo[6.3.1.0^4,12^]dodeca-1(11),4,6,8(12),9-pentaen-5-ol |
| Formula | C16 H18 O3 |
| Calculated formula | C16 H18 O3 |
| SMILES | c12cc(cc3c(c(c(c(c13)CO2)O)OC)C(C)C)C |
| Title of publication | Desoxyhemigossypol 6-methyl ether |
| Authors of publication | Uzbekov, Vyacheslav V.; Talipov, Samat A.; Ibragimov, Bakhtiyar T.; Stipanovic, Robert D.; Liu, Jinggao |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 2 |
| Pages of publication | o302 |
| a | 10.0275 ± 0.0005 Å |
| b | 11.1058 ± 0.0006 Å |
| c | 13.2938 ± 0.0008 Å |
| α | 107.797 ± 0.005° |
| β | 103.896 ± 0.005° |
| γ | 90.435 ± 0.004° |
| Cell volume | 1363.08 ± 0.14 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 | 0.0729 |
| Residual factor for significantly intense reflections | 0.0499 |
| Weighted residual factors for significantly intense reflections | 0.143 |
| Weighted residual factors for all reflections included in the refinement | 0.1579 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| 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. |
2237311.cif 2237311.hkl |
| 181295 | 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 2/23/73. |
2237311.cif 2237311.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. |
2237311.cif 2237311.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. | 2237311.cif 2237311.hkl |
| 75609 | 2013-03-10 | hkl/ (saulius@koala.ibt.lt) Adding newly assigned range 2 Fobs files. |
2237311.cif 2237311.hkl |
| 75318 | 2013-03-09 | cif/ Adding structures of 2237311 via cif-deposit CGI script. |
2237311.cif |
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Users of the data should acknowledge the original authors of the
structural data.