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Information card for entry 4511391
Preview
| Coordinates | 4511391.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C10 H13 N O |
|---|---|
| Calculated formula | C10 H13 N O |
| SMILES | O=C(N)[C@H](CC)c1ccccc1 |
| Title of publication | Absolute Configuration and Polymorphism of 2-Phenylbutyramide and α-Methyl-α-phenylsuccinimide |
| Authors of publication | Khrustalev, Victor N.; Sandhu, Bhupinder; Bentum, Samuel; Fonari, Alexandr; Krivoshein, Arcadius V.; Timofeeva, Tatiana V. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2014 |
| Journal volume | 14 |
| Journal issue | 7 |
| Pages of publication | 3360 |
| a | 5.1916 ± 0.0001 Å |
| b | 9.4525 ± 0.0002 Å |
| c | 10.0367 ± 0.0002 Å |
| α | 96.326 ± 0.001° |
| β | 102.938 ± 0.001° |
| γ | 104.998 ± 0.001° |
| Cell volume | 456.226 ± 0.016 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0323 |
| Residual factor for significantly intense reflections | 0.0321 |
| Weighted residual factors for significantly intense reflections | 0.0815 |
| Weighted residual factors for all reflections included in the refinement | 0.0818 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1 |
| Diffraction radiation wavelength | 1.54178 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. |
4511391.cif |
| 179660 | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/13. |
4511391.cif |
| 119053 | 2014-07-05 | cif/ Updating files of 4511390, 4511391, 4511392, 4511393, 4511394, 4511395, 4511396, 4511397 Original log message: Adding full bibliography for 4511390--4511397.cif. |
4511391.cif |
| 117798 | 2014-06-18 | cif/ Adding structures of 4511390, 4511391, 4511392, 4511393, 4511394, 4511395, 4511396, 4511397 via cif-deposit CGI script. |
4511391.cif |
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Users of the data should acknowledge the original authors of the
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