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Information card for entry 2226412
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| Coordinates | 2226412.cif |
|---|---|
| Structure factors | 2226412.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | (1<i>R</i>,6<i>R</i>,13<i>R</i>,18<i>R</i>)-(<i>Z</i>,<i>Z</i>)- 1,18-Bis[(4<i>R</i>)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,16-dimethylene- 8,20-diazadispiro[5.6.5.6]tetracosa-7,19-diene |
|---|---|
| Formula | C34 H54 N2 O4 |
| Calculated formula | C34 H54 N2 O4 |
| SMILES | C1CC(=C)C[C@H]([C@]21CCCC/N=C/[C@]1(CCCC/N=C/2)CCC(=C)C[C@H]1[C@@H]1COC(C)(C)O1)[C@@H]1COC(C)(C)O1 |
| Title of publication | (1<i>R</i>,6<i>R</i>,13<i>R</i>,18<i>R</i>)-(<i>Z</i>,<i>Z</i>)-1,18-Bis[(4<i>R</i>)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,16-dimethylene-8,20-diazadispiro[5.6.5.6]tetracosa-7,19-diene |
| Authors of publication | Guéret, Stéphanie M.; Boyd, Peter D. W.; Brimble, Margaret A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 7 |
| Pages of publication | o1778 - o1779 |
| a | 6.871 ± 0.0001 Å |
| b | 10.1701 ± 0.0002 Å |
| c | 11.7947 ± 0.0002 Å |
| α | 79.143 ± 0.001° |
| β | 88.043 ± 0.001° |
| γ | 83.855 ± 0.001° |
| Cell volume | 804.71 ± 0.02 Å3 |
| Cell temperature | 93 ± 2 K |
| Ambient diffraction temperature | 93 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0386 |
| Residual factor for significantly intense reflections | 0.0345 |
| Weighted residual factors for significantly intense reflections | 0.0877 |
| Weighted residual factors for all reflections included in the refinement | 0.091 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.924 |
| 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. |
2226412.cif 2226412.hkl |
| 181185 | 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 2/22/64. |
2226412.cif 2226412.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. |
2226412.cif 2226412.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2226412.cif 2226412.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. | 2226412.cif 2226412.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2226412.cif 2226412.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. |
2226412.cif 2226412.hkl |
| 1284 | 2010-08-08 | cif/2/ Adding the processed IUCr 2010 June and July CIFs. |
2226412.cif |
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Users of the data should acknowledge the original authors of the
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