Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 8102202
Preview
| Coordinates | 8102202.cif |
|---|---|
| External links | ChemSpider; PubChem |
| Chemical name | 2-benzyl-3-hydroxyisoindolin-1-one |
|---|---|
| Formula | C15 H13 N O2 |
| Calculated formula | C15 H13 N O2 |
| SMILES | O=C1N(C(O)c2c1cccc2)Cc1ccccc1 |
| Title of publication | Crystal structure of 2-benzyl-3-hydroxyisoindolin-1-one, C15H13NO2 |
| Authors of publication | Junyan Wang; Dave M. Johnson; Edward R. T. Tiekink |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2008 |
| Journal volume | 223 |
| Journal issue | 1 |
| Pages of publication | 25 |
| a | 12.987 ± 0.002 Å |
| b | 7.6913 ± 0.0011 Å |
| c | 12.083 ± 0.003 Å |
| α | 90° |
| β | 96.97 ± 0.004° |
| γ | 90° |
| Cell volume | 1198 ± 0.4 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.049 |
| Residual factor for significantly intense reflections | 0.047 |
| Weighted residual factors for significantly intense reflections | 0.124 |
| Weighted residual factors for all reflections included in the refinement | 0.127 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.13 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301880 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure. |
8102202.cif |
| 202018 | 2017-10-14 | cif/ Marking COD entries in range 8 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
8102202.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
8102202.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8102202.cif |
| 12941 | 2011-03-06 | ../uploads/cif-deposit/cod/cif Adding structures of 8102202 via cif-deposit CGI script. |
8102202.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.