Information card for entry 1504341

Structure parameters

• Formula: C21 H34 N2 O3
• Calculated formula: C21 H34 N2 O3
• SMILES: O=C([O-])[C@@H](NC(=O)C)CC(C)C.[NH3+][C@H]1CCc2cc(ccc12)C(C)(C)C
• Title of publication: Identification of (R)-1-(5-tert-butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea (ABT-102) as a potent TRPV1 antagonist for pain management.
• Authors of publication: Gomtsyan, Arthur; Bayburt, Erol K.; Schmidt, Robert G.; Surowy, Carol S.; Honore, Prisca; Marsh, Kennan C.; Hannick, Steven M.; McDonald, Heath A.; Wetter, Jill M.; Sullivan, James P.; Jarvis, Michael F.; Faltynek, Connie R.; Lee, Chih-Hung
• Journal of publication: Journal of medicinal chemistry
• Year of publication: 2008
• Journal volume: 51
• Journal issue: 3
• Pages of publication: 392 - 395
• a: 19.155 ± 0.007 Å
• b: 5.871 ± 0.002 Å
• c: 19.432 ± 0.006 Å
• α: 90°
• β: 96.031 ± 0.006°
• γ: 90°
• Cell volume: 2173.2 ± 1.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.1362
• Residual factor for significantly intense reflections: 0.0775
• Weighted residual factors for significantly intense reflections: 0.1789
• Weighted residual factors for all reflections included in the refinement: 0.2617
• Goodness-of-fit parameter for all reflections included in the refinement: 0.895
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No