Information card for entry 2200098

Structure parameters

• Chemical name: 9α-chloro-3β,11β-dihydroxy-5α-androstan-17-one
• Formula: C19 H29 Cl O3
• Calculated formula: C19 H29 Cl O3
• SMILES: C1C[C@H](O)C[C@@H]2CC[C@@H]3[C@@](Cl)([C@@]12C)[C@@H](O)C[C@]1([C@H]3CCC1=O)C
• Title of publication: 9α-Chloro-3β,11β-dihydroxy-5α-androstan-17-one
• Authors of publication: Novoa de Armas, Héctor; Peeters, Oswald M.; Blaton, Norbert M.; De Ranter, Camiel J.; Ruíz Garcia, José A.; Reyes Moreno, Mayra; Alvarez Ginarte, Yoanna M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 2
• Pages of publication: o166 - o167
• a: 8.345 ± 0.0003 Å
• b: 8.5536 ± 0.0003 Å
• c: 12.6875 ± 0.0005 Å
• α: 90°
• β: 105.482 ± 0.003°
• γ: 90°
• Cell volume: 872.77 ± 0.06 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: 0.0335
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes