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Information card for entry 1505032
Preview
| Coordinates | 1505032.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | Steroid 1 |
|---|---|
| Chemical name | Compound 1. |
| Formula | C30 H48 N2 O3 |
| Calculated formula | C30 H48 N2 O3 |
| SMILES | C1=C2[C@H]([C@]3([C@H](C1)N=C(OC3)C(C)C)C)CC[C@@H]1[C@H](C(=O)C[C@]3([C@]1(C[C@H]([C@@H]3[C@H](C)N(C)C)O)C)C)C2 |
| Title of publication | New potent acetylcholinesterase inhibitors in the tetracyclic triterpene series. |
| Authors of publication | Sauvaître, Thibault; Barlier, Mireille; Herlem, Denyse; Gresh, Nohad; Chiaroni, Angèle; Guenard, Daniel; Guillou, Catherine |
| Journal of publication | Journal of medicinal chemistry |
| Year of publication | 2007 |
| Journal volume | 50 |
| Journal issue | 22 |
| Pages of publication | 5311 - 5323 |
| a | 6.135 ± 0.002 Å |
| b | 6.77 ± 0.003 Å |
| c | 17.17 ± 0.007 Å |
| α | 92.3 ± 0.03° |
| β | 97.87 ± 0.03° |
| γ | 99.35 ± 0.03° |
| Cell volume | 695.6 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.057 |
| Residual factor for significantly intense reflections | 0.0501 |
| Weighted residual factors for significantly intense reflections | 0.1343 |
| Weighted residual factors for all reflections included in the refinement | 0.1419 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201954 (current) | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1505032.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. |
1505032.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1505032.cif |
| 45289 | 2012-03-20 | ../uploads/cif-deposit/cod/cif Adding structures of 1505032 via cif-deposit CGI script. |
1505032.cif |
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Users of the data should acknowledge the original authors of the
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