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Information card for entry 7218109
Preview
| Coordinates | 7218109.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C51 H38 F2 N4 O4 |
|---|---|
| Calculated formula | C51 H38 F2 N4 O4 |
| SMILES | c1ccccc1CN1C(=O)[C@H](c2cc(ccc12)F)[C@@H]1[C@@]2(c3ccc(C)cc3)[C@]3([C@@H]([C@@]1(C(=N)O2)C#N)C(=O)c1ccc(C)cc1)C(=O)N(c1c3cc(cc1)F)Cc1ccccc1.c1ccccc1CN1C(=O)[C@@H](c2cc(ccc12)F)[C@H]1[C@]2(c3ccc(C)cc3)[C@@]3([C@H]([C@]1(C(=N)O2)C#N)C(=O)c1ccc(C)cc1)C(=O)N(c1c3cc(cc1)F)Cc1ccccc1 |
| Title of publication | Unprecedented formation of 2-oxaspiro[bicyclo[2.2.1]heptane-6,3'-indoline] derivatives from reaction of 3-phenacyalideneoxindole with malononitrile or ethyl cyanoacetate |
| Authors of publication | Xie, Ya-Jing; Sun, Jing; Yan, Chao Guo |
| Journal of publication | RSC Adv. |
| Year of publication | 2014 |
| a | 12.387 ± 0.0016 Å |
| b | 14.2715 ± 0.0019 Å |
| c | 14.5968 ± 0.0019 Å |
| α | 72.05 ± 0.004° |
| β | 69.143 ± 0.004° |
| γ | 71.181 ± 0.004° |
| Cell volume | 2227.3 ± 0.5 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.1449 |
| Residual factor for significantly intense reflections | 0.0677 |
| Weighted residual factors for significantly intense reflections | 0.1595 |
| Weighted residual factors for all reflections included in the refinement | 0.1831 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7218109.cif |
| 180512 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/81. |
7218109.cif |
| 123814 | 2014-09-13 | cif/ Adding structures of 7218109, 7218110, 7218111, 7218112, 7218113, 7218114, 7218115 via cif-deposit CGI script. |
7218109.cif |
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Users of the data should acknowledge the original authors of the
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