Information card for entry 1504346

Structure parameters

• 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 ų
• 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