Information card for entry 2001600

Structure parameters

• Formula: C19 H22 O3 S
• Calculated formula: C19 H22 O3 S
• SMILES: CC[C@]12C=CC3=C4SC(=O)C=C4CC[C@@H]3[C@H]2CC[C@H]1OC(=O)C.CC[C@@]12C=CC3=C4SC(=O)C=C4CC[C@H]3[C@@H]2CC[C@@H]1OC(=O)C
• Title of publication: Structure of 17β-acetoxy-18-methyl-1-thia-<i>A</i>-norestra-3,9(10),11-trien-2-one
• Authors of publication: Okada, K.; Koyama, H.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1993
• Journal volume: 49
• Journal issue: 6
• Pages of publication: 1123 - 1125
• a: 9.1267 ± 0.0012 Å
• b: 11.955 ± 0.001 Å
• c: 8.783 ± 0.001 Å
• α: 93.08 ± 0.01°
• β: 117.7 ± 0.01°
• γ: 85.49 ± 0.01°
• Cell volume: 845.69 ± 0.18 ų
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No