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Information card for entry 2105298
Preview
| Coordinates | 2105298.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Common name | coumarin-102 |
|---|---|
| Chemical name | 8-methyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo(de)anthracen-10-one |
| Formula | C16 H17 N O2 |
| Calculated formula | C16 H17 N O2 |
| SMILES | o1c(=O)cc(c2cc3c4c(c12)CCCN4CCC3)C |
| Title of publication | Experimental and database-transferred electron-density analysis and evaluation of electrostatic forces in coumarin-102 dye |
| Authors of publication | Bibila Mayaya Bisseyou, Yvon; Bouhmaida, Nouhza; Guillot, Benoit; Lecomte, Claude; Lugan, Noel; Ghermani, Noureddine; Jelsch, Christian |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 6 |
| Pages of publication | 646 - 660 |
| a | 8.5755 ± 0.0003 Å |
| b | 10.1627 ± 0.0003 Å |
| c | 14.2676 ± 0.0002 Å |
| α | 90° |
| β | 95.249 ± 0.002° |
| γ | 90° |
| Cell volume | 1238.21 ± 0.06 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 1 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0368 |
| Residual factor for significantly intense reflections | 0.02 |
| Weighted residual factors for significantly intense reflections | 0.016 |
| Weighted residual factors for all reflections included in the refinement | 0.0174 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.908 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301802 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/10 Each referenced PubChem compound corresponds to the full crystal structure. |
2105298.cif |
| 201972 | 2017-10-13 | cif/ Marking COD entries in range 2/10 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2105298.cif |
| 176768 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10. |
2105298.cif |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2105298.cif |
| 71146 | 2013-01-18 | cif/ Adding structures of 2105298 via cif-deposit CGI script. |
2105298.cif |
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Users of the data should acknowledge the original authors of the
structural data.