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Information card for entry 2226301
Preview
| Coordinates | 2226301.cif |
|---|---|
| Structure factors | 2226301.hkl |
| Original IUCr paper | HTML |
| Chemical name | (3a<i>RS</i>,4<i>SR</i>,7<i>RS</i>,7a<i>SR</i>)-2-(Tricyclo[3.3.1.1^3,7^]decan- 1-yl)-4,5,6,7-tetrahydro-4,7-epoxyisoindoline-1,3-dione |
|---|---|
| Formula | C18 H23 N O3 |
| Calculated formula | C18 H23 N O3 |
| SMILES | N1(C(=O)[C@H]2[C@H]3O[C@@H]([C@H]2C1=O)CC3)C12CC3CC(C2)CC(C1)C3 |
| Title of publication | (3a<i>RS</i>,4<i>SR</i>,7<i>RS</i>,7a<i>SR</i>)-2-(Tricyclo[3.3.1.1^3,7^]decan-1-yl)-4,5,6,7-tetrahydro-4,7-epoxyisoindoline-1,3-dione |
| Authors of publication | Tan, Zaiyou; Luo, Lin; Zhu, Erjia; Yan, Ruisi; Lin, Zhuohui |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 6 |
| Pages of publication | o1374 |
| a | 12.2216 ± 0.0004 Å |
| b | 12.3465 ± 0.0004 Å |
| c | 16.1646 ± 0.0006 Å |
| α | 77.057 ± 0.003° |
| β | 89.906 ± 0.003° |
| γ | 69.19 ± 0.003° |
| Cell volume | 2213.95 ± 0.14 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0404 |
| Residual factor for significantly intense reflections | 0.0378 |
| Weighted residual factors for significantly intense reflections | 0.0954 |
| Weighted residual factors for all reflections included in the refinement | 0.0982 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181184 (current) | 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 2/22/63. |
2226301.cif 2226301.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. |
2226301.cif 2226301.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2226301.cif 2226301.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. | 2226301.cif 2226301.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2226301.cif 2226301.hkl |
| 1452 | 2010-10-08 | hkl/ Adding Fobs data for the recent IUCr structure deposition. NB. This revision is recomitted anew after it appeared that in the original COD repository revision file '1452' was corrupt. |
2226301.cif 2226301.hkl |
| 1284 | 2010-08-08 | cif/2/ Adding the processed IUCr 2010 June and July CIFs. |
2226301.cif |
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Users of the data should acknowledge the original authors of the
structural data.