Information card for entry 1554448

Structure parameters

• Formula: C28 H33 Br O3
• Calculated formula: C28 H33 Br O3
• SMILES: Brc1ccc(C(=O)Oc2ccc3O[C@@]4([C@H](Cc3c2)[C@@]2([C@@H](CC4)C(CCC2)(C)C)C)C)cc1
• Title of publication: Total synthesis of (−)-8-epi-chromazonarol enabled by a unique N2H4·H2O promoted intramolecular oxa-Michael cyclization reaction
• Authors of publication: Liu, Lin; Song, Huayue; Chen, Peng; Yuan, Ziyun; Feng, Shangbiao; Zhang, Weiwei; Fang, Bowen; Xie, Xingang; She, Xuegong
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 20
• Pages of publication: 3013
• a: 26.357 ± 0.0008 Å
• b: 7.5712 ± 0.0003 Å
• c: 24.9141 ± 0.0008 Å
• α: 90°
• β: 92.458 ± 0.003°
• γ: 90°
• Cell volume: 4967.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: I 1 2 1
• Hall space group symbol: I 2y
• Residual factor for all reflections: 0.0497
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1352
• Weighted residual factors for all reflections included in the refinement: 0.1402
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No