Information card for entry 1502674

Structure parameters

• Formula: C19 H28 N4 O3
• Calculated formula: C19 H28 N4 O3
• SMILES: n1n(c2c(O)cccc2c1C(=O)NC1C[C@H]2CCC[C@@H](C1)N2C)C.OC.n1n(c2c(O)cccc2c1C(=O)NC1C[C@@H]2CCC[C@H](C1)N2C)C.OC
• Title of publication: Toward biophysical probes for the 5-HT3 receptor: structure-activity relationship study of granisetron derivatives.
• Authors of publication: Vernekar, Sanjeev Kumar V.; Hallaq, Hasan Y.; Clarkson, Guy; Thompson, Andrew J.; Silvestri, Linda; Lummis, Sarah C. R.; Lochner, Martin
• Journal of publication: Journal of medicinal chemistry
• Year of publication: 2010
• Journal volume: 53
• Journal issue: 5
• Pages of publication: 2324 - 2328
• a: 7.3381 ± 0.0002 Å
• b: 10.1087 ± 0.0003 Å
• c: 13.655 ± 0.0003 Å
• α: 74.375 ± 0.002°
• β: 75.612 ± 0.002°
• γ: 70.157 ± 0.001°
• Cell volume: 903.66 ± 0.04 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0551
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1058
• Weighted residual factors for all reflections included in the refinement: 0.1123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No