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Information card for entry 1543350
Preview
| Coordinates | 1543350.cif |
|---|---|
| Structure factors | 1543350.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3',6'-Bis(diethylamino)-2-(prop-2-ynyl)spiro[isoindoline-1,9'-xanthen]-3-one |
|---|---|
| Formula | C31 H33 N3 O2 |
| Calculated formula | C31 H33 N3 O2 |
| SMILES | O1c2c(ccc(N(CC)CC)c2)C2(N(C(=O)c3c2cccc3)CC#C)c2c1cc(N(CC)CC)cc2 |
| Title of publication | 3',6'-Bis(diethylamino)-2-(prop-2-ynyl)spiro[isoindoline-1,9'-xanthen]-3-one |
| Authors of publication | Naaz, Y. Aamina; Savithri, Jothinathan Sathiya; Rajakumar, Perumal; SubbiahPandi, A. |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 5 |
| Pages of publication | x160772 |
| a | 18.0701 ± 0.0008 Å |
| b | 16.2611 ± 0.0007 Å |
| c | 9.0801 ± 0.0004 Å |
| α | 90° |
| β | 97.645 ± 0.002° |
| γ | 90° |
| Cell volume | 2644.4 ± 0.2 Å3 |
| Cell temperature | 293 ± 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 | 0.0839 |
| Residual factor for significantly intense reflections | 0.0533 |
| Weighted residual factors for significantly intense reflections | 0.1219 |
| Weighted residual factors for all reflections included in the refinement | 0.1533 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.094 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 183066 (current) | 2016-05-21 | cif/ hkl/ Adding structures of 1543350 via cif-deposit CGI script. |
1543350.cif 1543350.hkl |
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Users of the data should acknowledge the original authors of the
structural data.