Information card for entry 7153875

Structure parameters

• Chemical name: 3β–hydroxy–16β–(4–phenyl–1<i>H</i>–1,2,3–triazol–1–yl)– 17α–hydroxy–17β–methyl–D–homoandrost–5–en–17a–one
• Formula: C29 H37 N3 O3
• Calculated formula: C29 H37 N3 O3
• SMILES: [C@H]1(O)CC[C@]2(C)[C@H]3CC[C@]4(C)C(=O)[C@](C)(O)[C@H](C[C@H]4[C@@H]3CC=C2C1)n1nnc(c1)c1ccccc1
• Title of publication: Synthesis of novel 1,2,3-triazolyl derivatives of pregnane, androstane and d-homoandrostane. Tandem "click" reaction/Cu-catalyzed d-homo rearrangement.
• Authors of publication: Kotovshchikov, Yury N.; Latyshev, Gennadij V.; Lukashev, Nikolay V.; Beletskaya, Irina P.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 22
• Pages of publication: 3707 - 3720
• a: 5.9134 ± 0.0001 Å
• b: 19.9075 ± 0.0004 Å
• c: 23.6392 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2782.83 ± 0.09 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0835
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1038
• Weighted residual factors for all reflections included in the refinement: 0.1158
• Goodness-of-fit parameter for all reflections included in the refinement: 0.869
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No