Information card for entry 2007841

Structure parameters

• Formula: C20 H25 N O3 S3
• Calculated formula: C20 H25 N O3 S3
• SMILES: c1cc(cc2CC[C@@H]3[C@@H](c12)CCC1([C@H]3CCC#N)SCCS1)OS(=O)(=O)C
• Title of publication: 13,13-Ethylenedithio-3-mesyloxy-18-nor-13,17-secoestra-1,3,5(10)-triene-17-nitrile
• Authors of publication: Kuhl, Alexander; Schürmann, Markus; Preut, Hans; Kreiser, Wolfgang
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 11
• Pages of publication: 1714 - 1716
• a: 7.055 ± 0.002 Å
• b: 12.531 ± 0.002 Å
• c: 24.464 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2162.8 ± 0.7 ų
• Cell temperature: 291 ± 1 K
• Ambient diffraction temperature: 291 ± 1 K
• Number of distinct elements: 5
• 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: 0.149
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for all reflections included in the refinement: 0.109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.148
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes