Information card for entry 1546362

Structure parameters

• Formula: C9 H12 O2
• Calculated formula: C9 H12 O2
• SMILES: O=C1OC[C@H]2[C@H](C1)CC=CC2.O=C1OC[C@@H]2[C@@H](C1)CC=CC2
• Title of publication: A Chiral Pentenolide-Based Unified Strategy toward Dihydrocorynantheal, Dihydrocorynantheol, Protoemetine, Protoemetinol, and Yohimbane.
• Authors of publication: Xie, Changmin; Luo, Jisheng; Zhang, Yan; Zhu, Lili; Hong, Ran
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 13
• Pages of publication: 3592 - 3595
• a: 11.629 ± 0.008 Å
• b: 12.235 ± 0.008 Å
• c: 5.656 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 804.7 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0834
• Residual factor for significantly intense reflections: 0.0724
• Weighted residual factors for significantly intense reflections: 0.1755
• Weighted residual factors for all reflections included in the refinement: 0.184
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No