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Information card for entry 1516245
Preview
| Coordinates | 1516245.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 3-benzyllumiflavin |
|---|---|
| Chemical name | 3-benzyl-5,7,8-trimethyl-isoalloxazine |
| Formula | C20 H18 N4 O2 |
| Calculated formula | C20 H18 N4 O2 |
| SMILES | N1C(=O)N(Cc2ccccc2)C(=O)C2=Nc3cc(C)c(C)cc3N(C=12)C |
| Title of publication | Spectroscopy and photophysics of flavin-related compounds: 3-benzyl-lumiflavin. |
| Authors of publication | Insińska-Rak, Malgorzata; Sikorska, Ewa; Herance, Jose R.; Bourdelande, Jose L.; Khmelinskii, Igor V.; Kubicki, Maciej; Prukała, Wiesław; Machado, Isabel F.; Komasa, Anna; Ferreira, Luis F. V.; Sikorski, Marek |
| Journal of publication | Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology |
| Year of publication | 2005 |
| Journal volume | 4 |
| Journal issue | 6 |
| Pages of publication | 463 - 468 |
| a | 7.173 ± 0.0004 Å |
| b | 10.269 ± 0.0005 Å |
| c | 22.512 ± 0.0011 Å |
| α | 90° |
| β | 90.57 ± 0.004° |
| γ | 90° |
| Cell volume | 1658.14 ± 0.15 Å3 |
| Cell temperature | 290 ± 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/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0832 |
| Residual factor for significantly intense reflections | 0.0469 |
| Weighted residual factors for significantly intense reflections | 0.1182 |
| Weighted residual factors for all reflections included in the refinement | 0.1349 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1516245.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1516245.cif |
| 114367 | 2014-05-23 | cif/ Adding structures of 1516245 via cif-deposit CGI script. |
1516245.cif |
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Users of the data should acknowledge the original authors of the
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