Information card for entry 2101533

Structure parameters

• Chemical name: 8-Methyl-8-azabiciclo[3.2.1]oct-3-yl-3,5-dichlorobenzoate (MDL 72222)
• Formula: C15 H17 Cl2 N O2
• Calculated formula: C15 H17 Cl2 N O2
• SMILES: Clc1cc(C(=O)OC2C[C@@H]3N([C@@H](CC3)C2)C)cc(Cl)c1
• Title of publication: Stereochemistry of serotonin receptor ligands from crystallographic data. Crystal structures of NAN-190.HBr, 1-phenylbiguanide, MDL 72222 and mianserin.HCl and selectivity criteria towards 5-HT~1~, 5-HT~2~ and 5-HT~3~ receptor subtypes
• Authors of publication: Dalpiaz, A.; Ferretti, V.; Gilli, P.; Bertolasi, V.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 3
• Pages of publication: 509 - 518
• a: 8.48 ± 0.003 Å
• b: 9.84 ± 0.003 Å
• c: 10.158 ± 0.004 Å
• α: 90.04 ± 0.03°
• β: 111.77 ± 0.03°
• γ: 105.07 ± 0.03°
• Cell volume: 755.6 ± 0.5 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.07
• Weighted residual factors for significantly intense reflections: 0.082
• Goodness-of-fit parameter for significantly intense reflections: 1.73
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No