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Information card for entry 7156014
Preview
| Coordinates | 7156014.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H12 N4 O |
|---|---|
| Calculated formula | C18 H12 N4 O |
| SMILES | O=C1N(c2ccccc2C21C(=NN=C2C#N)c1ccccc1)C |
| Title of publication | Synthesis of spiro-4H-pyrazole-oxindoles and fused 1H-pyrazoles via divergent, thermally induced tandem cyclization/migration of alkyne-tethered diazo compounds. |
| Authors of publication | Zhang, Cheng; Dong, Shanliang; Zheng, Yang; He, Ciwang; Chen, Jiaolong; Zhen, Jingsen; Qiu, Lihua; Xu, Xinfang |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2018 |
| Journal volume | 16 |
| Journal issue | 5 |
| Pages of publication | 688 - 692 |
| a | 19.3723 ± 0.0014 Å |
| b | 8.7871 ± 0.0005 Å |
| c | 19.497 ± 0.0014 Å |
| α | 90° |
| β | 109.41 ± 0.008° |
| γ | 90° |
| Cell volume | 3130.3 ± 0.4 Å3 |
| Cell temperature | 295.3 ± 0.7 K |
| Ambient diffraction temperature | 295.3 ± 0.7 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1056 |
| Residual factor for significantly intense reflections | 0.0503 |
| Weighted residual factors for significantly intense reflections | 0.1085 |
| Weighted residual factors for all reflections included in the refinement | 0.1377 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.01 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7156014.cif |
| 230670 | 2019-11-17 | cif/ Updating files of 7156014, 7156015, 7156016 Original log message: Adding full bibliography for 7156014--7156016.cif. |
7156014.cif |
| 204035 | 2017-12-07 | cif/ Adding structures of 7156014, 7156015, 7156016 via cif-deposit CGI script. |
7156014.cif |
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Users of the data should acknowledge the original authors of the
structural data.