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Information card for entry 1504346
Preview
| Coordinates | 1504346.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | WAY-214,050-A-1 [ I-13233-115-2 ] |
|---|---|
| Chemical name | 1-[(1R)-1-(3-Chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]cyclohexanol Dihydrochloride |
| Formula | C19 H31 Cl3 N2 O |
| Calculated formula | C19 H31 Cl3 N2 O |
| SMILES | Clc1cc([C@@H](C2(O)CCCCC2)C[NH+]2CC[NH+](CC2)C)ccc1.[Cl-].[Cl-] |
| Title of publication | Structure-activity relationships of the cycloalkanol ethylamine scaffold: discovery of selective norepinephrine reuptake inhibitors. |
| Authors of publication | Mahaney, Paige E.; Gavrin, Lori K.; Trybulski, Eugene J.; Stack, Gary P.; Vu, T. An; Cohn, Stephen T.; Ye, Fei; Belardi, Justin K.; Santilli, Arthur A.; Sabatucci, Joseph P.; Leiter, Jennifer; Johnston, Grace H.; Bray, Jenifer A.; Burroughs, Kevin D.; Cosmi, Scott A.; Leventhal, Liza; Koury, Elizabeth J.; Zhang, Yingru; Mugford, Cheryl A.; Ho, Douglas M.; Rosenzweig-Lipson, Sharon J; Platt, Brian; Smith, Valerie A.; Deecher, Darlene C. |
| Journal of publication | Journal of medicinal chemistry |
| Year of publication | 2008 |
| Journal volume | 51 |
| Journal issue | 13 |
| Pages of publication | 4038 - 4049 |
| a | 10.3558 ± 0.0002 Å |
| b | 6.8232 ± 0.0001 Å |
| c | 14.7816 ± 0.0003 Å |
| α | 90° |
| β | 94.469 ± 0.001° |
| γ | 90° |
| Cell volume | 1041.29 ± 0.03 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0665 |
| Residual factor for significantly intense reflections | 0.0484 |
| Weighted residual factors for all reflections | 0.0906 |
| Weighted residual factors for significantly intense reflections | 0.0832 |
| Goodness-of-fit parameter for all reflections | 1.079 |
| Goodness-of-fit parameter for significantly intense reflections | 1.099 |
| 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. |
1504346.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. |
1504346.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1504346.cif |
| 41974 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 1504346 via cif-deposit CGI script. |
1504346.cif |
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