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Information card for entry 1551611
Preview
| Coordinates | 1551611.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H12 I N O2 |
|---|---|
| Calculated formula | C12 H12 I N O2 |
| SMILES | Nc1cc2c(cc1)c(c(oc2=O)CCC)I |
| Title of publication | Crystal Structure of 7-Amino-4-iodo-3-propyl-1<i>H</i>-isochromen-1-one |
| Authors of publication | GUILLON, Jean; RONGA, Luisa; MARCHIVIE, Mathieu; LISOWSKI, Vincent |
| Journal of publication | X-ray Structure Analysis Online |
| Year of publication | 2016 |
| Journal volume | 32 |
| Journal issue | 0 |
| Pages of publication | 45 |
| a | 8.4258 ± 0.0008 Å |
| b | 25.4258 ± 0.0018 Å |
| c | 5.5515 ± 0.0006 Å |
| α | 90° |
| β | 103.301 ± 0.004° |
| γ | 90° |
| Cell volume | 1157.41 ± 0.19 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153.15 K |
| Number of distinct elements | 5 |
| 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 | 0.074 |
| Residual factor for significantly intense reflections | 0.0623 |
| Weighted residual factors for significantly intense reflections | 0.1621 |
| Weighted residual factors for all reflections included in the refinement | 0.1725 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 216222 (current) | 2019-06-20 | cif/ Adding structures of 1551611 via cif-deposit CGI script. |
1551611.cif |
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