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Information card for entry 4514034
Preview
| Coordinates | 4514034.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H30 N6 O4 |
|---|---|
| Calculated formula | C16 H30 N6 O4 |
| SMILES | O(C(=O)NNC(c1n(nnn1)C(C(=O)OC)CC(C)C)(C)C)C(C)(C)C |
| Title of publication | Two Cycles with One Catch: Hydrazine in Ugi 4-CR and Its Postcyclizations. |
| Authors of publication | Wang, Yuanze; Patil, Pravin; Kurpiewska, Katarzyna; Kalinowska-Tluscik, Justyna; Dömling, Alexander |
| Journal of publication | ACS combinatorial science |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 3 |
| Pages of publication | 193 - 198 |
| a | 22.7944 ± 0.0008 Å |
| b | 7.5374 ± 0.0002 Å |
| c | 12.1001 ± 0.0004 Å |
| α | 90° |
| β | 102.072 ± 0.004° |
| γ | 90° |
| Cell volume | 2032.95 ± 0.12 Å3 |
| Cell temperature | 130 ± 0.1 K |
| Ambient diffraction temperature | 130 ± 0.1 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0585 |
| Residual factor for significantly intense reflections | 0.0414 |
| Weighted residual factors for significantly intense reflections | 0.0901 |
| Weighted residual factors for all reflections included in the refinement | 0.1003 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4514034.cif |
| 204145 | 2017-12-11 | cif/4/ Updating space group information in entries 4345965, 4345966, 4345967, 4345968, 4345969, 4345970, 4345971, 4345972, 4345973, 4512502, 4512503, 4514034, 4514035. |
4514034.cif |
| 194775 | 2017-04-04 | cif/ Updating files of 4514032, 4514033, 4514034, 4514035, 4514036 Original log message: Adding full bibliography for 4514032--4514036.cif. |
4514034.cif |
| 192241 | 2017-02-18 | cif/ Adding structures of 4514034 via cif-deposit CGI script. |
4514034.cif |
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Users of the data should acknowledge the original authors of the
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