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Information card for entry 7247003
Preview
| Coordinates | 7247003.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | FLUCYTOSINE-GENTISIC ACID form II |
|---|---|
| Chemical name | FLUCYTOSINE-GENTISIC ACID form II |
| Formula | C11 H10 F N3 O5 |
| Calculated formula | C11 H10 F N3 O5 |
| SMILES | c1(=O)[nH]cc(c(n1)N)F.C(=O)(c1c(ccc(c1)O)O)O |
| Title of publication | Trimorphic forms of 5-fluorocytosine–gentisic acid with enhanced hydration stability |
| Authors of publication | Kanagavel, Manimurugan; Nechipadappu, Sunil Kumar |
| Journal of publication | CrystEngComm |
| Year of publication | 2023 |
| Journal volume | 25 |
| Journal issue | 29 |
| Pages of publication | 4199 - 4212 |
| a | 3.715 ± 0.002 Å |
| b | 14.634 ± 0.008 Å |
| c | 22.239 ± 0.015 Å |
| α | 90° |
| β | 92.71 ± 0.02° |
| γ | 90° |
| Cell volume | 1207.7 ± 1.2 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 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 | 0.1158 |
| Residual factor for significantly intense reflections | 0.0538 |
| Weighted residual factors for significantly intense reflections | 0.1027 |
| Weighted residual factors for all reflections included in the refinement | 0.1249 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 286081 (current) | 2023-09-05 | cif/ Updating files of 7247002, 7247003, 7247004 Original log message: Adding full bibliography for 7247002--7247004.cif. |
7247003.cif |
| 285126 | 2023-07-11 | cif/ Adding structures of 7247002, 7247003, 7247004 via cif-deposit CGI script. |
7247003.cif |
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Users of the data should acknowledge the original authors of the
structural data.