Information card for entry 2201409

Structure parameters

• Chemical name: 17a-Allyl-17a-aza-D-homoandrost-4-en-3-one
• Formula: C22 H33 N O
• Calculated formula: C22 H33 N O
• SMILES: C1CC(=O)C=C2CC[C@@H]3[C@@H]([C@@]12C)CC[C@]1([C@H]3CCCN1CC=C)C
• Title of publication: 17<i>a</i>-Allyl-17<i>a</i>-aza-<small>D</small>-homoandrost-4-en-3-one
• Authors of publication: Vasuki, G.; Parthasarathi, V.; Ramamurthi, K.; Piplani, P.; Jindal, D. P.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 12
• Pages of publication: o1361 - o1362
• a: 7.358 ± 0.002 Å
• b: 12.635 ± 0.002 Å
• c: 20.596 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1914.8 ± 1.1 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: 0.087
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1011
• Weighted residual factors for all reflections included in the refinement: 0.1195
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes