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Information card for entry 4515576
Preview
| Coordinates | 4515576.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H17 Cl O |
|---|---|
| Calculated formula | C19 H17 Cl O |
| SMILES | Clc1ccc([C@]2(C)C[C@H]2C#Cc2ccc(OC)cc2)cc1 |
| Title of publication | Asymmetric C(sp)–H Addition of Terminal Alkynes to Cyclopropenes by a Chiral Gadolinium Catalyst |
| Authors of publication | Teng, Huai-Long; Ma, Yuanhong; Zhan, Gu; Nishiura, Masayoshi; Hou, Zhaomin |
| Journal of publication | ACS Catalysis |
| Year of publication | 2018 |
| Journal volume | 8 |
| Journal issue | 5 |
| Pages of publication | 4705 |
| a | 5.612 ± 0.0009 Å |
| b | 7.5305 ± 0.0014 Å |
| c | 37.033 ± 0.006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1565.1 ± 0.5 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 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 | 0.0532 |
| Residual factor for significantly intense reflections | 0.0491 |
| Weighted residual factors for significantly intense reflections | 0.1252 |
| Weighted residual factors for all reflections included in the refinement | 0.1301 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
4515576.cif |
| 225727 | 2019-11-10 | cif/ Adding structures of 4515576 via cif-deposit CGI script. |
4515576.cif |
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Users of the data should acknowledge the original authors of the
structural data.