Information card for entry 2203575

Structure parameters

• Chemical name: 17a-Allyl-3β-pyrrolidino-17a-aza-D-homoandrost-5-ene monohydrate
• Formula: C26 H44 N2 O
• Calculated formula: C26 H44 N2 O
• SMILES: N1([C@]2(CC[C@H]3[C@@H](CC=C4C[C@@H](N5CCCC5)CC[C@]34C)[C@@H]2CCC1)C)CC=C.O
• Title of publication: 17<i>a</i>-Allyl-3β-pyrrolidino-17<i>a</i>-aza-<small>D</small>-homoandrost-5-ene monohydrate
• Authors of publication: Vasuki, G.; Parthasarathi, V.; Thamotharan, S.; Ramamurthi, K.; Piplani, P.; Jindal, D.P.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 5
• Pages of publication: o745 - o746
• a: 6.999 ± 0.005 Å
• b: 11.569 ± 0.005 Å
• c: 29.441 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2384 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0985
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.142
• Weighted residual factors for all reflections included in the refinement: 0.1689
• Goodness-of-fit parameter for all reflections included in the refinement: 0.955
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes