Information card for entry 8106473

Structure parameters

• Formula: C34 H49 N O5 S
• Calculated formula: C34 H49 N O5 S
• SMILES: S(CC(=O)O[C@H]1[C@]2([C@H]3[C@@]([C@H]([C@H](O)[C@@](C1)(C=C)C)C)(CC[C@H]2C)CCC3=O)C)C(C)(C)CNC(=O)c1cc(ccc1)C
• Title of publication: Crystal structure of 5-hydroxy-4,6,9,10-tetramethyl-1-oxo-6-vinyldecahydro-3a,9-propanocyclopenta[8]annulen-8-yl 2-((2-methyl-1-(3-methylbenzamido)propan-2-yl)thio)acetate, C34H49NO5S
• Authors of publication: Wang, Guirong; Zhao, Fengwu
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2017
• Journal volume: 232
• Journal issue: 2
• Pages of publication: 173 - 176
• a: 14.4605 ± 0.0004 Å
• b: 9.9703 ± 0.0004 Å
• c: 22.7599 ± 0.0007 Å
• α: 90°
• β: 94.799 ± 0.003°
• γ: 90°
• Cell volume: 3269.92 ± 0.19 ų
• Cell temperature: 293.33 ± 0.1 K
• Ambient diffraction temperature: 293.33 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1208
• Residual factor for significantly intense reflections: 0.0638
• Weighted residual factors for significantly intense reflections: 0.115
• Weighted residual factors for all reflections included in the refinement: 0.1482
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No