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Information card for entry 4029755
Preview
| Coordinates | 4029755.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H24 N2 O |
|---|---|
| Calculated formula | C18 H24 N2 O |
| SMILES | C1(=N\CCCC)\C=C(C(=O)c2ccccc12)NCCCC |
| Title of publication | Variations in product in reactions of naphthoquinone with primary amines. |
| Authors of publication | Singh, Marjit W.; Karmakar, Anirban; Barooah, Nilotpal; Baruah, Jubaraj B. |
| Journal of publication | Beilstein journal of organic chemistry |
| Year of publication | 2007 |
| Journal volume | 3 |
| Journal issue | 1 |
| Pages of publication | 10 |
| a | 5.4646 ± 0.0011 Å |
| b | 11.742 ± 0.002 Å |
| c | 13.204 ± 0.002 Å |
| α | 69.478 ± 0.011° |
| β | 85.113 ± 0.011° |
| γ | 85.709 ± 0.012° |
| Cell volume | 789.7 ± 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 | 0.176 |
| Residual factor for significantly intense reflections | 0.0785 |
| Weighted residual factors for significantly intense reflections | 0.2076 |
| Weighted residual factors for all reflections included in the refinement | 0.2846 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.892 |
| 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. |
4029755.cif |
| 178476 | 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 4/02/97. |
4029755.cif |
| 120277 | 2014-07-14 | cif/ Adding structures of 4029755 via cif-deposit CGI script. |
4029755.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.