Information card for entry 2202518

Structure parameters

• Chemical name: 17-Ethynyl-3,17α-dimethyoxy-5β-estra-1,3,5(10)-triene
• Formula: C22 H28 O2
• Calculated formula: C22 H28 O2
• SMILES: O([C@@]1([C@]2(CC[C@H]3[C@@H](CCc4cc(OC)ccc34)[C@@H]2CC1)C)C#C)C
• Title of publication: 17-Ethynyl-3,17α-dimethoxy-5β-estra-1,3,5(10)-triene
• Authors of publication: Choudhary, M. Iqbal; Musharraf, Syed Ghulam; Anjum, Shazia; Rahman, Azhar Abul; Fun, Hoong-Kun; Atta-ur-Rahman
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 11
• Pages of publication: o1745 - o1747
• a: 12.34 ± 0.002 Å
• b: 6.8289 ± 0.0013 Å
• c: 21.71 ± 0.004 Å
• α: 90°
• β: 100.037 ± 0.004°
• γ: 90°
• Cell volume: 1801.5 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.059
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.149
• Weighted residual factors for all reflections included in the refinement: 0.151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.195
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes