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Information card for entry 4514378
Preview
| Coordinates | 4514378.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C9 H7 N O2 |
|---|---|
| Calculated formula | C9 H7 N O2 |
| SMILES | O=C1Nc2ccccc2[C@@]21OC2 |
| Title of publication | Catalytic Kinetic Resolution of Spiro-Epoxyoxindoles with 1-Naphthols: Switchable Asymmetric Tandem Dearomatization/Oxa-Michael Reaction and Friedel–Crafts Alkylation of 1-Naphthols at the C4 Position |
| Authors of publication | Zhu, Gongming; Li, Yiping; Bao, Guangjun; Sun, Wangsheng; Huang, Liwu; Hong, Liang; Wang, Rui |
| Journal of publication | ACS Catalysis |
| Year of publication | 2018 |
| Pages of publication | 1810 |
| a | 4.3637 Å |
| b | 8.4176 ± 0.0001 Å |
| c | 20.062 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 736.915 ± 0.011 Å3 |
| Cell temperature | 150 ± 0.1 K |
| Ambient diffraction temperature | 150 ± 0.1 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0262 |
| Residual factor for significantly intense reflections | 0.026 |
| Weighted residual factors for significantly intense reflections | 0.0676 |
| Weighted residual factors for all reflections included in the refinement | 0.0678 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0564 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4514378.cif |
| 278046 | 2022-09-21 | cod/ Updated space group information using the 'cif_filter' program. |
4514378.cif |
| 205969 | 2018-02-01 | cif/ Adding structures of 4514378 via cif-deposit CGI script. |
4514378.cif |
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Users of the data should acknowledge the original authors of the
structural data.