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Information card for entry 2243190
Preview
| Coordinates | 2243190.cif |
|---|---|
| Structure factors | 2243190.hkl |
| Original IUCr paper | HTML |
| Chemical name | (1<i>RS</i>,21<i>SR</i>)-Diethyl 2-[23-amino-22-ethoxycarbonyl-8,11,14-trioxa-25-azatetracyclo[19.3.1.0^2,7^.0^15,20^]pentacosa-2,4,6,15(20),16,18,22-heptaen-25-yl]but-2-endioate |
|---|---|
| Formula | C30 H34 N2 O9 |
| Calculated formula | C30 H34 N2 O9 |
| SMILES | [C@H]12c3ccccc3OCCOCCOc3ccccc3[C@@H](C(=C(N)C1)C(=O)OCC)N2/C(=C/C(=O)OC)C(=O)OC.[C@@H]12c3ccccc3OCCOCCOc3ccccc3[C@H](C(=C(N)C1)C(=O)OCC)N2/C(=C/C(=O)OC)C(=O)OC |
| Title of publication | One-pot synthesis of (1<i>RS</i>,21<i>SR</i>)-diethyl 2-[23-amino-22-ethoxycarbonyl-8,11,14-trioxa-25-azatetracyclo[19.3.1.0^2,7^.0^15,20^]pentacosa-2,4,6,15(20),16,18,22-heptaen-25-yl]but-2-endioate |
| Authors of publication | Tran, Thi Thanh Van; Le, Tuan Anh; Truong, Hong Hieu; Dao, Thi Nhung; Soldatenkov, Anatoly T.; Khrustalev, Victor N. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 9 |
| Pages of publication | 1281 - 1284 |
| a | 9.1172 ± 0.0009 Å |
| b | 10.3752 ± 0.001 Å |
| c | 14.7482 ± 0.0014 Å |
| α | 89.044 ± 0.002° |
| β | 86.658 ± 0.002° |
| γ | 82.896 ± 0.002° |
| Cell volume | 1381.9 ± 0.2 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.1008 |
| Residual factor for significantly intense reflections | 0.0551 |
| Weighted residual factors for significantly intense reflections | 0.1095 |
| Weighted residual factors for all reflections included in the refinement | 0.1269 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 227658 (current) | 2019-11-12 | cif/ hkl/ Adding structures of 2243190 via cif-deposit CGI script. |
2243190.cif 2243190.hkl |
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