Information card for entry 4027797

Structure parameters

• Formula: C29 H44 O5
• Calculated formula: C29 H44 O5
• SMILES: [C@H]12CC[C@@H]3[C@@](CC[C@@H](C3)OC(=O)C)(C)[C@H]2CC[C@@]2([C@@H]3[C@H](C[C@@H]12)O[C@]1([C@H]3C)C(=O)C[C@H](CO1)C)C
• Title of publication: Photoinduced Isomerization of 23-Oxosapogenins: Conformational Analysis and Spectroscopic Characterization of 22-Isosapogenins
• Authors of publication: Izabella Jastrzębska; Marcin Górecki; Jadwiga Frelek; Rosa Santillan; Leszek Siergiejczyk; Jacek W. Morzycki
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 11257 - 11269
• a: 10.658 ± 0.0003 Å
• b: 7.345 ± 0.0003 Å
• c: 16.586 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1298.4 ± 0.09 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: 0.0537
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1259
• Weighted residual factors for all reflections included in the refinement: 0.1303
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No