Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2107506
Preview
| Coordinates | 2107506.cif |
|---|---|
| Structure factors | 2107506.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 6'-amino-5-fluoro-2-oxo-3'-propyl-2'H-spiro [indoline-3,4'-pyrano[2,3-c]pyrazole]-5'-carboxylate |
|---|---|
| Formula | C19 H20 F N5 O3 S |
| Calculated formula | C19 H20 F N5 O3 S |
| SMILES | Fc1cc2C3(C(=O)Nc2cc1)C(=C(Oc1c3c([nH]n1)CCC)N)C#N.S(=O)(C)C |
| Title of publication | One-pot green synthesis of biologically relevant novel spiro[indolin-2-one-3,4'-pyrano[2,3-<i>c</i>]pyrazoles] and studies on their spectral and X-ray crystallographic behaviors |
| Authors of publication | Sharma, Sakshi; Brahmachari, Goutam; Kant, Rajni; Gupta, Vivek K. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 3 |
| Pages of publication | 335 - 343 |
| a | 9.139 ± 0.005 Å |
| b | 9.877 ± 0.005 Å |
| c | 12.166 ± 0.005 Å |
| α | 91.214 ± 0.005° |
| β | 102.681 ± 0.005° |
| γ | 95.862 ± 0.005° |
| Cell volume | 1064.7 ± 0.9 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.077 |
| Residual factor for significantly intense reflections | 0.0537 |
| Weighted residual factors for significantly intense reflections | 0.1294 |
| Weighted residual factors for all reflections included in the refinement | 0.1469 |
| 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 |
|---|---|---|---|
| 183632 (current) | 2016-06-17 | cif/ Updating files of 2107505, 2107506, 2107507 Original log message: Adding full bibliography for 2107505--2107507.cif. |
2107506.cif 2107506.hkl |
| 182943 | 2016-05-14 | cif/ hkl/ Adding structures of 2107505, 2107506, 2107507 via cif-deposit CGI script. |
2107506.cif 2107506.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.