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Information card for entry 1504335
Preview
| Coordinates | 1504335.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H26 Cl2 N2 O2 |
|---|---|
| Calculated formula | C25 H26 Cl2 N2 O2 |
| SMILES | Clc1cc(C(=O)N([C@@H]2C[C@H]3[C@@H]4N(C(=O)CCC[C@@H]4C2)CC3)c2ccccc2)cc(Cl)c1.Clc1cc(C(=O)N([C@H]2C[C@@H]3[C@H]4N(C(=O)CCC[C@H]4C2)CC3)c2ccccc2)cc(Cl)c1 |
| Title of publication | Explorations ofStemonaAlkaloid-Inspired Analogues: Skeletal Modification and Functional Group Diversification |
| Authors of publication | Frankowski, Kevin J.; Neuenswander, Benjamin; Aubé, Jeffrey |
| Journal of publication | Journal of Combinatorial Chemistry |
| Year of publication | 2008 |
| Journal volume | 10 |
| Journal issue | 5 |
| Pages of publication | 721 |
| a | 7.7322 ± 0.0005 Å |
| b | 8.2825 ± 0.0005 Å |
| c | 18.0011 ± 0.0011 Å |
| α | 77.605 ± 0.001° |
| β | 81.459 ± 0.001° |
| γ | 85.056 ± 0.001° |
| Cell volume | 1111.71 ± 0.12 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0543 |
| Residual factor for significantly intense reflections | 0.051 |
| Weighted residual factors for significantly intense reflections | 0.131 |
| Weighted residual factors for all reflections included in the refinement | 0.1339 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1504335.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1504335.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1504335.cif |
| 41297 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 1504335 via cif-deposit CGI script. |
1504335.cif |
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