Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4027679
Preview
| Coordinates | 4027679.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Common name | a99me |
|---|---|
| Chemical name | 2-methyl-1,4,5,6-tetrahydro-2H-benzo[c]azocin-3-one |
| Formula | C12 H15 N O |
| Calculated formula | C12 H15 N O |
| SMILES | N1(C(=O)CCCc2ccccc2C1)C |
| Title of publication | Conformation of Eight-Membered Benzoannulated Lactams by Combined NMR and DFT Studies |
| Authors of publication | Agnieszka Witosińska; Bogdan Musielak; Paweł Serda; Maria Owińska; Barbara Rys |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2012 |
| Journal volume | 77 |
| Pages of publication | 9784 - 9794 |
| a | 12.0179 ± 0.0004 Å |
| b | 7.871 ± 0.0003 Å |
| c | 12.0993 ± 0.0006 Å |
| α | 90° |
| β | 115.665 ± 0.001° |
| γ | 90° |
| Cell volume | 1031.59 ± 0.07 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/a 1 |
| Hall space group symbol | -P 2yab |
| Residual factor for all reflections | 0.0643 |
| Residual factor for significantly intense reflections | 0.0445 |
| Weighted residual factors for significantly intense reflections | 0.1027 |
| Weighted residual factors for all reflections included in the refinement | 0.1162 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4027679.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4027679.cif |
| 178455 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/76. |
4027679.cif |
| 81764 | 2013-04-16 | cif/ Adding structures of 4027679 via cif-deposit CGI script. |
4027679.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.