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Information card for entry 4103769
Preview
| Coordinates | 4103769.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C13 H14 N2 O2 |
|---|---|
| Calculated formula | C13 H14 N2 O2 |
| SMILES | C1(=O)C(=C\c2ccc(cc2)OC)\N=C(C)N1C |
| Title of publication | Activation and Tuning of Green Fluorescent Protein Chromophore Emission by Alkyl Substituent-Mediated Crystal Packing |
| Authors of publication | Jian Dong; Kyril M. Solntsev; Laren M. Tolbert |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2009 |
| Journal volume | 131 |
| Pages of publication | 662 - 670 |
| a | 11.4832 ± 0.0004 Å |
| b | 7.7162 ± 0.0003 Å |
| c | 13.3246 ± 0.0005 Å |
| α | 90° |
| β | 102.553 ± 0.002° |
| γ | 90° |
| Cell volume | 1152.43 ± 0.07 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 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 | 0.0384 |
| Residual factor for significantly intense reflections | 0.0361 |
| Weighted residual factors for significantly intense reflections | 0.0997 |
| Weighted residual factors for all reflections included in the refinement | 0.1015 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
4103769.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. |
4103769.cif |
| 178783 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/37. |
4103769.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4103769.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4103769.cif |
| 28238 | 2011-10-21 | ../uploads/cif-deposit/cod/cif Adding structures of 4103769 via cif-deposit CGI script. |
4103769.cif |
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Users of the data should acknowledge the original authors of the
structural data.