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Information card for entry 4102865
Preview
| Coordinates | 4102865.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Common name | D(-)-luciferin |
|---|---|
| Formula | C11 H8 N2 O3 S2 |
| Calculated formula | C11 H8 N2 O3 S2 |
| SMILES | OC(=O)[C@@H]1N=C(SC1)C1Sc2c(N=1)ccc(O)c2 |
| Title of publication | Spectral-Structural Effects of the Keto-Enol-Enolate and Phenol-Phenolate Equilibria of Oxyluciferin |
| Authors of publication | Panče Naumov; Manoj Kochunnoonny |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2010 |
| Journal volume | 132 |
| Pages of publication | 11566 - 11579 |
| a | 5.3039 ± 0.0002 Å |
| b | 9.4806 ± 0.0005 Å |
| c | 23.0485 ± 0.0011 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1158.97 ± 0.09 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0538 |
| Residual factor for significantly intense reflections | 0.0381 |
| Weighted residual factors for significantly intense reflections | 0.0843 |
| Weighted residual factors for all reflections included in the refinement | 0.0907 |
| 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 |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4102865.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. |
4102865.cif |
| 176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4102865.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4102865.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4102865.cif |
| 25788 | 2011-09-14 | ../uploads/cif-deposit/cod/cif Adding structures of 4102865 via cif-deposit CGI script. |
4102865.cif |
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Users of the data should acknowledge the original authors of the
structural data.