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Information card for entry 2241176
Preview
| Coordinates | 2241176.cif |
|---|---|
| Structure factors | 2241176.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 5''-(4-Chlorobenzylidene)-4'-(4-chlorophenyl)-1'-methyltrispiro[acenapthylene-1,2'-pyrrolidine-3',1''-cyclohexane-3'',2'''-[1,3]dioxane]-2(1<i>H</i>),6''-dione |
|---|---|
| Formula | C36 H29 Cl2 N O4 |
| Calculated formula | C36 H29 Cl2 N O4 |
| SMILES | Clc1ccc(cc1)[C@H]1CN(C)[C@]2([C@]31CC1(OCCO1)C/C(=C\c1ccc(Cl)cc1)C3=O)C(=O)c1cccc3c1c2ccc3.Clc1ccc(cc1)[C@@H]1CN(C)[C@@]2([C@@]31CC1(OCCO1)C/C(=C\c1ccc(Cl)cc1)C3=O)C(=O)c1cccc3c1c2ccc3 |
| Title of publication | Crystal structure of 5''-(4-chlorobenzylidene)-4'-(4-chlorophenyl)-1'-methyltrispiro[acenapthylene-1,2'-pyrrolidine-3',1''-cyclohexane-3'',2'''-[1,3]dioxane]-2(1<i>H</i>),6''-dione |
| Authors of publication | Chandralekha, Kuppan; Gavaskar, Deivasigamani; Sureshbabu, Adukamparai Rajukrishnan; Lakshmi, Srinivasakannan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 11 |
| Pages of publication | o814 - o815 |
| a | 8.9791 ± 0.0004 Å |
| b | 10.308 ± 0.0005 Å |
| c | 15.7653 ± 0.0006 Å |
| α | 88.679 ± 0.002° |
| β | 83.263 ± 0.002° |
| γ | 87.408 ± 0.002° |
| Cell volume | 1447.39 ± 0.11 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0582 |
| Residual factor for significantly intense reflections | 0.0408 |
| Weighted residual factors for significantly intense reflections | 0.0945 |
| Weighted residual factors for all reflections included in the refinement | 0.1109 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2241176.cif 2241176.hkl |
| 181912 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/11. |
2241176.cif 2241176.hkl |
| 159558 | 2015-10-03 | cif/ hkl/ Adding structures of 2241176 via cif-deposit CGI script. |
2241176.cif 2241176.hkl |
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Users of the data should acknowledge the original authors of the
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