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Information card for entry 2237607
Preview
| Coordinates | 2237607.cif |
|---|---|
| Structure factors | 2237607.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | Ethyl 23-benzyl-8,11,14-trioxa-23,28,29-triazapentacyclo[19.7.1.0^2,7^.0^15,20^.0^22,27^]nonacosa-2,4,6,15(20),16,18,21,26-octaene-26-carboxylate |
|---|---|
| Formula | C33 H35 N3 O5 |
| Calculated formula | C33 H35 N3 O5 |
| SMILES | [C@@H]12c3ccccc3OCCOCCOc3ccccc3C(=C3C(=C(CCN3Cc3ccccc3)C(=O)OCC)N1)N2 |
| Title of publication | Ethyl 23-benzyl-8,11,14-trioxa-23,28,29-triazapentacyclo[19.7.1.0^2,7^.0^15,20^.0^22,27^]nonacosa-2,4,6,15(20),16,18,21,26-octaene-26-carboxylate |
| Authors of publication | Hieu, Truong Hong; Anh, Le Tuan; Soldatenkov, Anatoly T.; Vasil'ev, Vasily G.; Khrustalev, Victor N. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 4 |
| Pages of publication | o565 - o566 |
| a | 10.5304 ± 0.0005 Å |
| b | 12.6363 ± 0.0005 Å |
| c | 10.7246 ± 0.0005 Å |
| α | 90° |
| β | 92.865 ± 0.001° |
| γ | 90° |
| Cell volume | 1425.29 ± 0.11 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.052 |
| Residual factor for significantly intense reflections | 0.0403 |
| Weighted residual factors for significantly intense reflections | 0.0887 |
| Weighted residual factors for all reflections included in the refinement | 0.0937 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1 |
| 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. |
2237607.cif 2237607.hkl |
| 181298 | 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 2/23/76. |
2237607.cif 2237607.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. |
2237607.cif 2237607.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2237607.cif 2237607.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237607.cif 2237607.hkl |
| 85340 | 2013-05-07 | cif/ Adding structures of 2237607 via cif-deposit CGI script. |
2237607.cif |
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Users of the data should acknowledge the original authors of the
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