Information card for entry 2014227

Structure parameters

• Chemical name: 6β-Azido-7α-hydroxy-17-oxo-5α-androst-3β-yl acetate
• Formula: C21 H31 N3 O4
• Calculated formula: C21 H31 N3 O4
• SMILES: O([C@H]1CC[C@]2([C@H](C1)[C@H](N=N#N)[C@@H](O)[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)C)C(=O)C
• Title of publication: 6β-Azido-7α-hydroxy-17-oxo-5α-androstan-3β-yl acetate
• Authors of publication: Paixão, J. I. F.; Salvador, J. A. R.; Paixão, J. A.; Beja, A. M.; Ramos Silva, M.; Gonsalves, A. M. d'A. R.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 9
• Pages of publication: o630 - o632
• a: 6.1997 ± 0.0006 Å
• b: 10.6324 ± 0.0012 Å
• c: 15.8948 ± 0.0014 Å
• α: 90°
• β: 97.145 ± 0.007°
• γ: 90°
• Cell volume: 1039.61 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0699
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1335
• Weighted residual factors for all reflections included in the refinement: 0.1481
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes