Information card for entry 2012969

Structure parameters

• Chemical name: 3β-(1-Allyl-1-pyrrolidinio)-16-(2-pyridylmethylene)androst-5-ene-17β-ol bromide hemihydrate
• Formula: C32 H46 Br N2 O1.5
• Calculated formula: C32 H46 Br N2 O1.5
• SMILES: C1C[C@@H](CC2=CC[C@@H]3[C@@H]([C@@]12C)CC[C@]1([C@H]3CC(=C/c2ccccn2)\[C@@H]1O)C)[N+]1(CCCC1)CC=C.[Br-].O
• Title of publication: 3β-(1-Allyl-1-pyrrolidinio)-16-(2-pyridylmethylene)androst-5-en-17β-ol bromide hemihydrate
• Authors of publication: Vasuki, G.; Thamotharan, S.; Parthasarathi, V.; Ramamurthi, K.; Dubey, S.; Jindal, D. P.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 10
• Pages of publication: o598 - o599
• a: 21.054 ± 0.004 Å
• b: 9.3083 ± 0.0018 Å
• c: 15.551 ± 0.004 Å
• α: 90°
• β: 106.15 ± 0.02°
• γ: 90°
• Cell volume: 2927.4 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.062
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.072
• Weighted residual factors for all reflections included in the refinement: 0.089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes