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Information card for entry 1550274
Preview
| Coordinates | 1550274.cif |
|---|---|
| Structure factors | 1550274.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 3-Hydroxy-3-methylisochroman-1-one‒2-(carboxymethyl)benzoic acid (1/1) |
|---|---|
| Formula | C19 H18 O7 |
| Calculated formula | C19 H18 O7 |
| SMILES | O1C(O)(Cc2c(cccc2)C1=O)C.OC(=O)Cc1c(C(=O)O)cccc1 |
| Title of publication | 3-Hydroxy-3-methylisochroman-1-one‒2-(carboxymethyl)benzoic acid (1/1) |
| Authors of publication | Abou, Akoun; Akonan, Ludovic; Koblavi-Mansilla, Frédérica; N'gouan, Aka Joseph; Kambo, Konan René |
| Journal of publication | IUCrData |
| Year of publication | 2018 |
| Journal volume | 3 |
| Journal issue | 11 |
| Pages of publication | x181653 |
| a | 12.1143 ± 0.0004 Å |
| b | 9.8134 ± 0.0001 Å |
| c | 14.2602 ± 0.0002 Å |
| α | 90° |
| β | 95.116 ± 0.001° |
| γ | 90° |
| Cell volume | 1688.53 ± 0.06 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0533 |
| Residual factor for significantly intense reflections | 0.0437 |
| Weighted residual factors for significantly intense reflections | 0.1093 |
| Weighted residual factors for all reflections included in the refinement | 0.1158 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 212147 (current) | 2018-11-23 | cif/ hkl/ Adding structures of 1550274 via cif-deposit CGI script. |
1550274.cif 1550274.hkl |
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Users of the data should acknowledge the original authors of the
structural data.