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Information card for entry 1546643
Preview
| Coordinates | 1546643.cif |
|---|---|
| Structure factors | 1546643.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 5'-Benzylidene-1''-methyl-4''-phenyltrispiro[1,3-dioxolane-2,1'-cyclohexane-3',3''-pyrrolidine-2'',3'''-indole]-4',2'''-dione |
|---|---|
| Formula | C32 H30 N2 O4 |
| Calculated formula | C32 H30 N2 O4 |
| SMILES | O=C1/C(=C/c2ccccc2)CC2(OCCO2)C[C@]21[C@@H](CN(C)[C@@]12C(=O)Nc2ccccc12)c1ccccc1.O=C1/C(=C/c2ccccc2)CC2(OCCO2)C[C@@]21[C@H](CN(C)[C@]12C(=O)Nc2ccccc12)c1ccccc1 |
| Title of publication | 5'-Benzylidene-1''-methyl-4''-phenyltrispiro[1,3-dioxolane-2,1'-cyclohexane-3',3''-pyrrolidine-2'',3'''-indole]-4',2'''-dione |
| Authors of publication | Chandralekha, Kuppan; Gavaskar, Deivasigamani; Sureshbabu, Adukamparai Rajukrishnan; Lakshmi, Srinivasakannan |
| Journal of publication | IUCrData |
| Year of publication | 2017 |
| Journal volume | 2 |
| Journal issue | 5 |
| Pages of publication | x170639 |
| a | 13.9601 ± 0.0002 Å |
| b | 11.1172 ± 0.0002 Å |
| c | 16.7313 ± 0.0003 Å |
| α | 90° |
| β | 96.019 ± 0.001° |
| γ | 90° |
| Cell volume | 2582.34 ± 0.08 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0831 |
| Residual factor for significantly intense reflections | 0.0445 |
| Weighted residual factors for significantly intense reflections | 0.1093 |
| Weighted residual factors for all reflections included in the refinement | 0.1296 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1546643.cif 1546643.hkl |
| 199237 | 2017-07-25 | cif/ hkl/ Adding structures of 1546643 via cif-deposit CGI script. |
1546643.cif 1546643.hkl |
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