Information card for entry 2013083

Structure parameters

• Common name: synthetic steroid
• Chemical name: 16-[3-Methoxy-4-(2-piperidin-1-ylethoxy)benzylidene]-17-oxoandrost-5-en-3β-yl acetate monohydrate
• Formula: C36 H51 N O6
• Calculated formula: C36 H51 N O6
• SMILES: O=C1[C@]2(CC[C@H]3[C@@H](CC=C4C[C@@H](OC(=O)C)CC[C@]34C)[C@@H]2CC\1=C/c1cc(OC)c(OCCN2CCCCC2)cc1)C.O
• Title of publication: 16-[3-Methoxy-4-(2-piperidin-1-ylethoxy)benzylidene]-17-oxoandrost-5-en-3β-yl acetate monohydrate
• Authors of publication: Thamotharan, S.; Parthasarathi, V.; Ranju Gupta; Sheetal Guleria; Jindal, D. P.; Linden, Anthony
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 12
• Pages of publication: o727 - o729
• a: 6.1726 ± 0.0001 Å
• b: 14.9068 ± 0.0002 Å
• c: 17.6465 ± 0.0003 Å
• α: 90°
• β: 97.724 ± 0.001°
• γ: 90°
• Cell volume: 1608.99 ± 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: 0.0627
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.0958
• Weighted residual factors for all reflections included in the refinement: 0.1047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes