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Information card for entry 1502659
Preview
| Coordinates | 1502659.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Chemical name | N,5-Dimethyl-3-(phenylsulfonyl)-7,8-dihydro-6H-cyclopenta[e]pyrazolo[1,5-a]pyrimidin-2-amine |
|---|---|
| Formula | C17 H18 N4 O2 S |
| Calculated formula | C17 H18 N4 O2 S |
| SMILES | S(=O)(=O)(c1c(nn2c3CCCc3c(nc12)C)NC)c1ccccc1 |
| Title of publication | (3-Phenylsulfonylcycloalkano[e and d]pyrazolo[1,5-a]pyrimidin-2-yl)amines: potent and selective antagonists of the serotonin 5-HT6 receptor. |
| Authors of publication | Ivachtchenko, Alexandre V.; Dmitriev, Dmitri E.; Golovina, Elena S.; Kadieva, Madina G.; Koryakova, Angela G.; Kysil, Volodymyr M.; Mitkin, Oleg D.; Okun, Ilya M.; Tkachenko, Sergey E.; Vorobiev, Anton A. |
| Journal of publication | Journal of medicinal chemistry |
| Year of publication | 2010 |
| Journal volume | 53 |
| Journal issue | 14 |
| Pages of publication | 5186 - 5196 |
| a | 8.187 ± 0.004 Å |
| b | 10.274 ± 0.005 Å |
| c | 11.169 ± 0.005 Å |
| α | 116.031 ± 0.011° |
| β | 92.445 ± 0.01° |
| γ | 108.955 ± 0.01° |
| Cell volume | 779.2 ± 0.7 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.1205 |
| Residual factor for significantly intense reflections | 0.049 |
| Weighted residual factors for significantly intense reflections | 0.0821 |
| Weighted residual factors for all reflections included in the refinement | 0.0915 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1 |
| 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. |
1502659.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. |
1502659.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502659.cif |
| 36612 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 1502659 via cif-deposit CGI script. |
1502659.cif |
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Users of the data should acknowledge the original authors of the
structural data.