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Information card for entry 1520656
Preview
| Coordinates | 1520656.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H17 Cl O5 |
|---|---|
| Calculated formula | C16 H17 Cl O5 |
| SMILES | Clc1cc2C(=O)C(=C\O)/C(Oc2cc1C)C(C(=O)OC)(C)C |
| Title of publication | The Synthesis of a New Class of Highly Fluorescent Chromones via an Inverse-Demand Hetero-Diels-Alder Reaction. |
| Authors of publication | Zimmerman, Jake R.; Johntony, Olivia; Steigerwald, Daniel; Criss, Cody; Myers, Brian J.; Kinder, David H. |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 13 |
| Pages of publication | 3256 - 3259 |
| a | 6.9648 ± 0.001 Å |
| b | 7.7685 ± 0.0011 Å |
| c | 14.728 ± 0.002 Å |
| α | 76.228 ± 0.002° |
| β | 76.658 ± 0.002° |
| γ | 84.002 ± 0.002° |
| Cell volume | 752.04 ± 0.18 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173.15 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 | 0.0551 |
| Residual factor for significantly intense reflections | 0.0399 |
| Weighted residual factors for significantly intense reflections | 0.095 |
| Weighted residual factors for all reflections included in the refinement | 0.1039 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.096 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 154764 (current) | 2015-09-06 | cif/ Updating files of 1520655, 1520656 Original log message: Adding full bibliography for 1520655--1520656.cif. |
1520656.cif |
| 139601 | 2015-06-25 | cif/ Adding structures of 1520655, 1520656 via cif-deposit CGI script. |
1520656.cif |
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Users of the data should acknowledge the original authors of the
structural data.