Information card for entry 2021358

Structure parameters

• Chemical name: Methyl (<i>R</i>)-4-[(5<i>S</i>,8<i>R</i>,9<i>S</i>,10<i>R</i>,13<i>R</i>,14<i>S</i>,17<i>R</i>)-3-chloro-4-formyl-10,13-dimethyl-12-oxo-2,5,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1<i>H</i>-cyclopenta[<i>a</i>]phenanthren-17-yl]pentanoate
• Formula: C26 H37 Cl O4
• Calculated formula: C26 H37 Cl O4
• SMILES: C1CC(=C([C@H]2CC[C@@H]3[C@@H]([C@@]12C)CC(=O)[C@]1([C@H]3CC[C@@H]1[C@H](C)CCC(=O)OC)C)C=O)Cl
• Title of publication: Chloro‒formyl steroids as precursors for hybrid heterosteroids: synthesis, spectroscopic characterization, and molecular and supramolecular structures
• Authors of publication: Almagro, Luis; Nogueras, Manuel; Suárez, Margarita; Cobo, Justo; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 12
• a: 7.0444 ± 0.0003 Å
• b: 10.8756 ± 0.0006 Å
• c: 30.491 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2335.98 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0711
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.0838
• Weighted residual factors for all reflections included in the refinement: 0.0902
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes