Information card for entry 1547686

Structure parameters

• Formula: C37 H55 Br O3
• Calculated formula: C37 H55 Br O3
• SMILES: C1C[C@@H](C([C@H]2[C@]1([C@@]1([C@@H](CC2)C)CC[C@H]2[C@](CC[C@@H]3[C@@]2(CCCC3(C)C)C)(C)O1)C)(C)C)OC(=O)c1ccc(cc1)Br
• Title of publication: Bioinspired Synthesis of Pentacyclic Onocerane Triterpenoids
• Authors of publication: Bartels, Florian; Hong, Young J.; Ueda, Daijiro; Weber, Manuela; Sato, Tsutomu; Tantillo, Dean J.; Christmann, Mathias
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• a: 16.9259 ± 0.0007 Å
• b: 8.7979 ± 0.0003 Å
• c: 23.0465 ± 0.0009 Å
• α: 90°
• β: 107.552 ± 0.001°
• γ: 90°
• Cell volume: 3272.1 ± 0.2 ų
• Cell temperature: 101 ± 2 K
• Ambient diffraction temperature: 101 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.0733
• Weighted residual factors for all reflections included in the refinement: 0.0835
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No