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Information card for entry 4514399
Preview
| Coordinates | 4514399.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H19 N5 O5 |
|---|---|
| Calculated formula | C23 H19 N5 O5 |
| SMILES | O=C1NC(=O)C=CN1Cc1[nH]c(c2ccccc2)c(n1)C(=O)NCc1cc2OCOc2cc1 |
| Title of publication | Synthesis of Highly Substituted Imidazole Uracil Containing Molecules via Ugi-4CR and Passerini-3CR. |
| Authors of publication | Madhavachary, Rudrakshula; Zarganes-Tzitzikas, Tryfon; Patil, Pravin; Kurpiewska, Katarzyna; Kalinowska-Tłuścik, Justyna; Dömling, Alexander |
| Journal of publication | ACS combinatorial science |
| Year of publication | 2018 |
| Journal volume | 20 |
| Journal issue | 4 |
| Pages of publication | 192 - 196 |
| a | 12.1203 ± 0.0005 Å |
| b | 12.6914 ± 0.0006 Å |
| c | 14.9284 ± 0.0005 Å |
| α | 92.955 ± 0.003° |
| β | 104.279 ± 0.003° |
| γ | 112.139 ± 0.004° |
| Cell volume | 2034.44 ± 0.16 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 | 0.0889 |
| Residual factor for significantly intense reflections | 0.0782 |
| Weighted residual factors for significantly intense reflections | 0.237 |
| Weighted residual factors for all reflections included in the refinement | 0.2446 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.112 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| 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. |
4514399.cif |
| 254431 | 2020-07-21 | cif/4 Fixing Z values and formulae |
4514399.cif |
| 227509 | 2019-11-12 | cif/ Updating files of 4514399 Original log message: Adding full bibliography for 4514399.cif. |
4514399.cif |
| 206659 | 2018-02-27 | cif/ Adding structures of 4514399 via cif-deposit CGI script. |
4514399.cif |
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Users of the data should acknowledge the original authors of the
structural data.