Information card for entry 1542949

Structure parameters

• Formula: C29 H44 O4
• Calculated formula: C29 H44 O4
• SMILES: O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3C[C@H](OC(=O)C)[C@@H]2[C@@H](C2=CC[C@H](CO2)C)C)C)C1)C
• Title of publication: Regioselective Spirostan E-Ring Opening for the Synthesis of Dihydropyran Steroidal Frameworks.
• Authors of publication: Hilario-Martínez, J Ciciolil; Zeferino-Díaz, Reyna; Muñoz-Hernández, Miguel A; Hernández-Linares, Ma Guadalupe; Cabellos, José Luis; Merino, Gabriel; Sandoval-Ramírez, Jesús; Jin, Zhendong; Fernández-Herrera, María A
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 8
• Pages of publication: 1772 - 1775
• a: 13.38314 ± 0.00017 Å
• b: 6.24052 ± 0.00006 Å
• c: 16.58575 ± 0.00016 Å
• α: 90°
• β: 105.584 ± 0.0012°
• γ: 90°
• Cell volume: 1334.28 ± 0.03 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0524
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1446
• Weighted residual factors for all reflections included in the refinement: 0.1455
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No