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Information card for entry 1549952
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| Coordinates | 1549952.cif |
|---|---|
| Structure factors | 1549952.hkl |
| Original IUCr paper | HTML |
| Chemical name | 6-Methoxy-2-(2-methoxynaphthalen-1-yl)-4H-chromen-4-one |
|---|---|
| Formula | C21 H16 O4 |
| Calculated formula | C21 H16 O4 |
| SMILES | C1(=O)C=C(Oc2ccc(cc12)OC)c1c(ccc2ccccc12)OC |
| Title of publication | 6-Methoxy-2-(2-methoxynaphthalen-1-yl)-4<i>H</i>-chromen-4-one |
| Authors of publication | Sung, Jiha |
| Journal of publication | IUCrData |
| Year of publication | 2018 |
| Journal volume | 3 |
| Journal issue | 9 |
| Pages of publication | x181277 |
| a | 7.9937 ± 0.0005 Å |
| b | 9.3819 ± 0.0006 Å |
| c | 12.2131 ± 0.0008 Å |
| α | 72.552 ± 0.003° |
| β | 86.895 ± 0.003° |
| γ | 67.288 ± 0.003° |
| Cell volume | 804.06 ± 0.09 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1448 |
| Residual factor for significantly intense reflections | 0.0555 |
| Weighted residual factors for significantly intense reflections | 0.1032 |
| Weighted residual factors for all reflections included in the refinement | 0.1329 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 210981 (current) | 2018-09-15 | cif/ hkl/ Adding structures of 1549952 via cif-deposit CGI script. |
1549952.cif 1549952.hkl |
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