Information card for entry 1554578

Structure parameters

• Formula: C29 H24 N2 O2
• Calculated formula: C29 H24 N2 O2
• SMILES: [nH]1c2ccccc2c(c1)[C@@]1(Cc2oc(cc2)C)C(=O)N(c2ccccc12)Cc1ccccc1
• Title of publication: Chiral phosphoric acid-catalyzed asymmetric C(sp3)‒H functionalization of biomass-derived 2,5-dimethylfuran via two sequential Cope-type rearrangements
• Authors of publication: Xu, Lubin; Chen, Haohua; Liu, Jian; Zhou, Lan; Liu, Qing; Lan, Yu; Xiao, Jian
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 8
• Pages of publication: 1162
• a: 9.1297 ± 0.0008 Å
• b: 10.326 ± 0.0009 Å
• c: 24.127 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2274.5 ± 0.3 ų
• Cell temperature: 123.2 ± 0.2 K
• Ambient diffraction temperature: 123.2 ± 0.2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0767
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.1248
• Weighted residual factors for all reflections included in the refinement: 0.1388
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No