Information card for entry 2222153

Structure parameters

• Chemical name: 3-Iodo-8β,9α,14α-estra-1,3,5(10)-trien-17-one
• Formula: C18 H21 I O
• Calculated formula: C18 H21 I O
• SMILES: Ic1cc2CC[C@H]3[C@@H]4CCC(=O)[C@]4(CC[C@@H]3c2cc1)C
• Title of publication: 3-Iodo-8β,9α,14α-estra-1,3,5(10)-trien-17-one
• Authors of publication: Ketuly, Kamal Aziz; A. Hadi, A. Hamid; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 6
• Pages of publication: o1195
• a: 9.9636 ± 0.0002 Å
• b: 10.5246 ± 0.0002 Å
• c: 14.3535 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1505.15 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.019
• Residual factor for significantly intense reflections: 0.018
• Weighted residual factors for significantly intense reflections: 0.044
• Weighted residual factors for all reflections included in the refinement: 0.045
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes