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Information card for entry 2234571
Preview
| Coordinates | 2234571.cif |
|---|---|
| Structure factors | 2234571.hkl |
| Original IUCr paper | HTML |
| Chemical name | Dimethyl 2-[23-oxo-22,24-diphenyl-8,11,14-trioxa-25- azatetracyclo[19.3.1.0^2,7^.0^15,20^]pentacosa-2,4,6,15(20),16,18- hexaen-25-yl]but-2-enedioate |
|---|---|
| Formula | C39 H37 N O8 |
| Calculated formula | C39 H37 N O8 |
| SMILES | O=C1[C@@H]([C@H]2c3c(OCCOCCOc4c([C@@H]([C@@H]1c1ccccc1)N2C(=C\C(=O)OC)\C(=O)OC)cccc4)cccc3)c1ccccc1 |
| Title of publication | Dimethyl 2-[23-oxo-22,24-diphenyl-8,11,14-trioxa-25-azatetracyclo[19.3.1.0^2,7^.0^15,20^]pentacosa-2,4,6,15(20),16,18-hexaen-25-yl]but-2-enedioate |
| Authors of publication | Anh, Le Tuan; Hieu, Truong Hong; Soldatenkov, Anatoly T.; Soldatova, Svetlana A.; Khrustalev, Victor N. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 5 |
| Pages of publication | o1386 - o1387 |
| a | 10.9914 ± 0.0006 Å |
| b | 11.7868 ± 0.0006 Å |
| c | 13.7725 ± 0.0007 Å |
| α | 114.306 ± 0.001° |
| β | 91.211 ± 0.001° |
| γ | 91.984 ± 0.001° |
| Cell volume | 1623.92 ± 0.15 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 | 0.0532 |
| Residual factor for significantly intense reflections | 0.0416 |
| Weighted residual factors for significantly intense reflections | 0.0999 |
| Weighted residual factors for all reflections included in the refinement | 0.1075 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181267 (current) | 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 2/23/45. |
2234571.cif 2234571.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. |
2234571.cif 2234571.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234571.cif 2234571.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. | 2234571.cif 2234571.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234571.cif 2234571.hkl |
| 60042 | 2012-06-14 | cif/ Adding structures of 2234571 via cif-deposit CGI script. |
2234571.cif |
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Users of the data should acknowledge the original authors of the
structural data.