Information card for entry 1502673

Structure parameters

• Formula: C19 H27 N4 O2.5
• Calculated formula: C19 H27 N4 O2.5
• SMILES: O.n1n(c2cc(OC)ccc2c1C(=O)NC1C[C@H]2CCC[C@@H](C1)N2C)C.n1n(c2cc(OC)ccc2c1C(=O)NC1C[C@@H]2CCC[C@H](C1)N2C)C
• 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: 13.2127 ± 0.0004 Å
• b: 14.571 ± 0.0005 Å
• c: 37.9181 ± 0.0012 Å
• α: 90°
• β: 94.572 ± 0.001°
• γ: 90°
• Cell volume: 7276.8 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1025
• Residual factor for significantly intense reflections: 0.075
• Weighted residual factors for significantly intense reflections: 0.1374
• Weighted residual factors for all reflections included in the refinement: 0.1529
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No