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Information card for entry 4130608
Preview
| Coordinates | 4130608.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H15 N O3 |
|---|---|
| Calculated formula | C15 H15 N O3 |
| SMILES | O(C)c1ccc(/N=C/c2c(O)c(OC)ccc2)cc1 |
| Title of publication | Mechanically Flexible Organic Crystals Achieved by Introducing Weak Interactions in Structure: Supramolecular Shape Synthons. |
| Authors of publication | Krishna, Gamidi Rama; Devarapalli, Ramesh; Lal, Garima; Reddy, C. Malla |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2016 |
| Journal volume | 138 |
| Journal issue | 41 |
| Pages of publication | 13561 - 13567 |
| a | 4.8497 ± 0.0005 Å |
| b | 12.3971 ± 0.0011 Å |
| c | 22.147 ± 0.002 Å |
| α | 77.914 ± 0.006° |
| β | 87.481 ± 0.006° |
| γ | 85.096 ± 0.005° |
| Cell volume | 1296.8 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.087 |
| Residual factor for significantly intense reflections | 0.0676 |
| Weighted residual factors for significantly intense reflections | 0.158 |
| Weighted residual factors for all reflections included in the refinement | 0.1724 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.078 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301835 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure. |
4130608.cif |
| 241009 | 2019-11-25 | cif/ Adding structures of 4130608 via cif-deposit CGI script. |
4130608.cif |
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Users of the data should acknowledge the original authors of the
structural data.