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Information card for entry 2241575
Preview
| Coordinates | 2241575.cif |
|---|---|
| Structure factors | 2241575.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5''-Benzylidene-1'-methyl-4'-phenyltrispiro[acenaphthylene-1,2'-pyrrolidine-3',1''-cyclohexane-3'',2'''-[1,3]dioxane]-2,6''-dione |
|---|---|
| Formula | C36 H31 N O4 |
| Calculated formula | C36 H31 N O4 |
| SMILES | O=C1[C@]2(N(C[C@H]([C@]32CC2(OCCO2)C/C(=C\c2ccccc2)C3=O)c2ccccc2)C)c2c3c1cccc3ccc2.O=C1[C@@]2(N(C[C@@H]([C@@]32CC2(OCCO2)C/C(=C\c2ccccc2)C3=O)c2ccccc2)C)c2c3c1cccc3ccc2 |
| Title of publication | Crystal structure of 5''-benzylidene-1'-methyl-4'-phenyltrispiro[acenaphthylene-1,2'-pyrrolidine-3',1''-cyclohexane-3'',2'''-[1,3]dioxane]-2,6''-dione |
| Authors of publication | Chandralekha, Kuppan; Gavaskar, Deivasigamani; Sureshbabu, Adukamparai Rajukrishnan; Lakshmi, Srinivasakannan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 3 |
| Pages of publication | 387 - 390 |
| a | 10.8861 ± 0.0004 Å |
| b | 11.4899 ± 0.0004 Å |
| c | 11.9171 ± 0.0004 Å |
| α | 83.83 ± 0.01° |
| β | 65.253 ± 0.008° |
| γ | 86.397 ± 0.01° |
| Cell volume | 1345.6 ± 0.12 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0613 |
| Residual factor for significantly intense reflections | 0.0381 |
| Weighted residual factors for significantly intense reflections | 0.0991 |
| Weighted residual factors for all reflections included in the refinement | 0.1217 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.092 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181916 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/15. |
2241575.cif 2241575.hkl |
| 176806 | 2016-02-21 | cif/ hkl/ Adding structures of 2241575 via cif-deposit CGI script. |
2241575.cif 2241575.hkl |
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Users of the data should acknowledge the original authors of the
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