Information card for entry 2013852

Structure parameters

• Chemical name: 16-[4-(3-chloropropoxy)-3-methoxybenzylidene]-17-oxoandrost-5-en-3β-ol
• Formula: C30 H39 Cl O4
• Calculated formula: C30 H39 Cl O4
• SMILES: ClCCCOc1c(OC)cc(/C=C2\C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@@]5([C@H]4CC[C@@]3(C2=O)C)C)cc1
• 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: 34.3749 ± 0.0008 Å
• b: 34.3749 ± 0.0008 Å
• c: 5.7585 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 5892.8 ± 0.2 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 4
• Space group number: 146
• Hermann-Mauguin space group symbol: R 3 :H
• Hall space group symbol: R 3
• Residual factor for all reflections: 0.066
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.117
• Weighted residual factors for all reflections included in the refinement: 0.127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes