Information card for entry 2013853

Structure parameters

• Chemical name: 16-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)benzylidene]- 3β-pyrrolidinoandrost-5-en-17β-ol monohydrate
• Formula: C37 H56 N2 O4
• Calculated formula: C37 H56 N2 O4
• Title of publication: Two androst-5-ene derivatives: 16-[4-(3-chloropropoxy)-3-methoxybenzylidene]-17-oxoandrost-5-en-3β-ol and 16-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)benzylidene]-3β-pyrrolidinoandrost-5-en-17β-ol monohydrate
• Authors of publication: Thamotharan, S.; Parthasarathi, V.; Gupta, Ranju; Guleria, Sheetal; Jindal, D. P.; Linden, Anthony
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 1
• Pages of publication: o75 - o78
• a: 6.4219 ± 0.0001 Å
• b: 32.4115 ± 0.0005 Å
• c: 8.0981 ± 0.0001 Å
• α: 90°
• β: 99.651 ± 0.0007°
• γ: 90°
• Cell volume: 1661.71 ± 0.04 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.046
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes