Crystallography Open Database
| COD Home |
|---|
| Accessing COD Data |
|---|
| Add Your Data |
|---|
| Documentation |
|---|
CIF Information Card
Information card for 1100907
1100906 << 1100907 >> 1100908Preview
|
Coordinates |
1100907.cif |
Structure parameters
| Chemical name | (2S)-3-(4-hydroxyphenyl)-2-(1-oxoisoindolin-2-yl)propanoic acidd |
| Formula | - C17 H15 N O4 - |
| Calculated formula | - C17 H15 N O4 - |
| Title of publication | Intermolecular O-H...O hydrogen bonding in the three independent molecules of (2S)-3-(4-hydroxyphenyl)-2-(1-oxoisoindolin-2-yl)propanoic acid |
| Authors of publication | Brady, Fiona; Gallagher, John F. |
| Journal of publication | Acta Crystallographica, Section C |
| Year of publication | 2000 |
| Journal volume | 56 |
| Pages of publication | 1407 - 1410 |
| a | 10.7589 ± 0.0009 Å |
| b | 17.8696 ± 0.0017 Å |
| c | 22.667 ± 0.0018 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4357.9 ± 0.7 Å3 |
| Cell temperature | 294 ± 1 K |
| Ambient diffraction temperature | 294 ± 1 K |
| Number of distinct elements | 4 |
| Hermann-Mauguin symmetry space group | P 21 21 21 |
| Residual factor for all reflections | 0.086 |
| Residual factor for observed reflections | 0.045 |
| Weighted residual factors for all reflections included in the refinement | 0.116 |
| Goodness-of-fit parameter for observed reflections | 1.02 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |