Information card for entry 7159316

Structure parameters

• Formula: C19 H31 N O2
• Calculated formula: C19 H31 N O2
• SMILES: O1N=C2[C@H]([C@H]1C)[C@@]1([C@@H](C2)[C@@]2([C@@H](CC1)C([C@@H](O)CC2)(C)C)C)C.O1N=C2[C@@H]([C@@H]1C)[C@]1([C@H](C2)[C@]2([C@H](CC1)C([C@H](O)CC2)(C)C)C)C
• Title of publication: Convenient synthesis of perhydrobenz[<i>e</i>]indene triketone, a key intermediate for the total synthesis of stelletins.
• Authors of publication: Cao, Yang; Liu, Xiaoyu; Wang, Zhe; Wang, Yuan; Jiao, Xiaozhen; Xie, Ping
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 18
• Pages of publication: 3850 - 3857
• a: 7.3053 ± 0.0003 Å
• b: 12.1351 ± 0.0004 Å
• c: 18.2588 ± 0.0009 Å
• α: 90°
• β: 92.115 ± 0.004°
• γ: 90°
• Cell volume: 1617.55 ± 0.12 ų
• Cell temperature: 113.7 ± 0.14 K
• Ambient diffraction temperature: 113.7 ± 0.14 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0612
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1033
• Weighted residual factors for all reflections included in the refinement: 0.1129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No