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Information card for entry 1520381
Preview
| Coordinates | 1520381.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H31 N3 O2 |
|---|---|
| Calculated formula | C21 H31 N3 O2 |
| SMILES | O=C(NCCCCCCCCCCCC)c1nc2c([nH]c1=O)cccc2 |
| Title of publication | Cation-Anion Dual Sensing of a Fluorescent Quinoxalinone Derivative Using Lactam-Lactim Tautomerism. |
| Authors of publication | Nakane, Yuta; Takeda, Takashi; Hoshino, Norihisa; Sakai, Ken-Ichi; Akutagawa, Tomoyuki |
| Journal of publication | The journal of physical chemistry. A |
| Year of publication | 2015 |
| Journal volume | 119 |
| Journal issue | 24 |
| Pages of publication | 6223 - 6231 |
| a | 4.6265 ± 0.0004 Å |
| b | 5.6189 ± 0.0006 Å |
| c | 38.026 ± 0.004 Å |
| α | 90° |
| β | 90.753 ± 0.004° |
| γ | 90° |
| Cell volume | 988.43 ± 0.17 Å3 |
| Cell temperature | 90 K |
| Ambient diffraction temperature | 90 K |
| Number of distinct elements | 4 |
| Space group number | 7 |
| Hermann-Mauguin space group symbol | P 1 n 1 |
| Hall space group symbol | P -2yac |
| Residual factor for all reflections | 0.1511 |
| Residual factor for significantly intense reflections | 0.0903 |
| Weighted residual factors for significantly intense reflections | 0.2308 |
| Weighted residual factors for all reflections included in the refinement | 0.301 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.131 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301777 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/52 Each referenced PubChem compound corresponds to the full crystal structure. |
1520381.cif |
| 140174 | 2015-07-05 | cif/ Updating files of 1520381, 1520382, 1520383, 1520384 Original log message: Adding full bibliography for 1520381--1520384.cif. |
1520381.cif |
| 138423 | 2015-06-06 | cif/ Adding structures of 1520381, 1520382, 1520383, 1520384 via cif-deposit CGI script. |
1520381.cif |
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Users of the data should acknowledge the original authors of the
structural data.