Information card for entry 2003347

Structure parameters

• Formula: C21 H28 N2 O2
• Calculated formula: C21 H28 N2 O2
• SMILES: C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)CCc1c2non1
• Title of publication: Two Steroidal Epimers, (5β,17α)-Pregna-20-yno[3,4-<i>c</i>][1,2,5]oxadiazol-17-ol (the 5β-Epimer) and (5α,17α)-Pregna-20-yno[3,4-<i>c</i>][1,2,5]oxadiazol-17-ol (the 5α-Epimer)
• Authors of publication: Lisgarten, D. R.; Palmer, R. A.; Maes, D.; Lisgarten, J.; Wyns, L.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 4
• Pages of publication: 666 - 670
• a: 15.034 ± 0.002 Å
• b: 15.034 ± 0.002 Å
• c: 7.187 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1406.8 ± 0.5 ų
• Cell temperature: 296 K
• Number of distinct elements: 4
• Hermann-Mauguin space group symbol: P 32
• Hall space group symbol: P 32
• Residual factor for all reflections: 0.048
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for all reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.052
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No