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Information card for entry 2107505
Preview
| Coordinates | 2107505.cif |
|---|---|
| Structure factors | 2107505.hkl |
| Original IUCr paper | HTML |
| Chemical name | 6'-amino-2-oxo-3'-propyl-2'H-spiro [indoline-3,4'-pyrano[2,3-c]pyrazole]-5'-carboxylate |
|---|---|
| Formula | C19 H21 N5 O3 S |
| Calculated formula | C19 H21 N5 O3 S |
| SMILES | N1C(=O)C2(c3ccccc13)C(=C(Oc1c2c([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 | 9.2198 ± 0.0007 Å |
| b | 9.7844 ± 0.0008 Å |
| c | 11.7345 ± 0.001 Å |
| α | 94.456 ± 0.007° |
| β | 103.358 ± 0.007° |
| γ | 95.444 ± 0.007° |
| Cell volume | 1019.85 ± 0.15 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0697 |
| Residual factor for significantly intense reflections | 0.0473 |
| Weighted residual factors for significantly intense reflections | 0.1173 |
| Weighted residual factors for all reflections included in the refinement | 0.1337 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| 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. |
2107505.cif 2107505.hkl |
| 182943 | 2016-05-14 | cif/ hkl/ Adding structures of 2107505, 2107506, 2107507 via cif-deposit CGI script. |
2107505.cif 2107505.hkl |
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Users of the data should acknowledge the original authors of the
structural data.