Information card for entry 7204429

Structure parameters

• Common name: [26,27 ^2^H~6~] 24-epicathasteron
• Chemical name: [26,27-^2^H~6~] (22S,24S)-3β,22-dihydroxy-5α-ergostan-6-one
• Formula: C28 H44 D6 O4
• Calculated formula: C28 H44 D6 O4
• SMILES: C1C[C@@H](C[C@@H]2C(=O)C[C@@H]3[C@@H]([C@@]12C)CC[C@]1([C@H]3CC[C@@H]1[C@H](C)[C@H](C[C@@H](C(C([2H])([2H])[2H])C([2H])([2H])[2H])C)O)C)O.O
• Title of publication: Synthesis and crystal structure of [26,27-2H6] 24-epi-cathasterone
• Authors of publication: Adelheid Kolbe; Petra Fuchs; Andrea Porzel; Ute Baumeister; Alfred Kolbe; Günter Adam
• Journal of publication: J. Chem. Soc., Perkin Trans. 1
• Year of publication: 2002
• Journal issue: 17
• Pages of publication: 2022 - 2027
• a: 7.4742 ± 0.001 Å
• b: 14.29 ± 0.003 Å
• c: 14.776 ± 0.003 Å
• α: 62.376 ± 0.011°
• β: 77.377 ± 0.019°
• γ: 79.801 ± 0.012°
• Cell volume: 1359.2 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.2502
• Residual factor for significantly intense reflections: 0.0723
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.1521
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No