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Information card for entry 2230831
Preview
| Coordinates | 2230831.cif |
|---|---|
| Structure factors | 2230831.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | (1<i>S</i>,2<i>S</i>,4<i>R</i>)-7-<i>tert</i>-Butoxybicyclo[2.2.1]hept-5-en-2-yl (2<i>S</i>)-2-(6-methoxynaphthalen-2-yl)propanoate |
|---|---|
| Formula | C25 H30 O4 |
| Calculated formula | C25 H30 O4 |
| SMILES | O([C@@H]1[C@H]2[C@@H](OC(=O)[C@@H](C)c3cc4ccc(OC)cc4cc3)C[C@@H]1C=C2)C(C)(C)C |
| Title of publication | (1<i>S</i>,2<i>S</i>,4<i>R</i>)-7-<i>tert</i>-Butoxybicyclo[2.2.1]hept-5-en-2-yl (2<i>S</i>)-2-(6-methoxynaphthalen-2-yl)propanoate |
| Authors of publication | Lough, Alan J.; Petrone, David A.; Tam, William |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 7 |
| Pages of publication | o1848 |
| a | 11.8328 ± 0.0011 Å |
| b | 6.0084 ± 0.0004 Å |
| c | 15.2205 ± 0.0015 Å |
| α | 90° |
| β | 96.705 ± 0.004° |
| γ | 90° |
| Cell volume | 1074.72 ± 0.16 Å3 |
| Cell temperature | 150 ± 1 K |
| Ambient diffraction temperature | 150 ± 1 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.071 |
| Residual factor for significantly intense reflections | 0.0478 |
| Weighted residual factors for significantly intense reflections | 0.1098 |
| Weighted residual factors for all reflections included in the refinement | 0.1223 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
2230831.cif 2230831.hkl |
| 181230 | 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 2/23/08. |
2230831.cif 2230831.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. |
2230831.cif 2230831.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230831.cif 2230831.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. | 2230831.cif 2230831.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230831.cif 2230831.hkl |
| 23417 | 2011-08-08 | hkl/ Adding Fobs data for the recently deposited coordinates from IUCr. |
2230831.cif 2230831.hkl |
| 23150 | 2011-08-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2230831 via cif-deposit CGI script. |
2230831.cif |
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Users of the data should acknowledge the original authors of the
structural data.