Information card for entry 4517385

Structure parameters

• Formula: C53 H42 O2 P2
• Calculated formula: C53 H42 O2 P2
• SMILES: P(c1c2OC3(Oc4c(P(c5ccccc5)c5ccccc5)cccc4[C@@H](C3)c3ccccc3)C[C@@H](c3ccccc3)c2ccc1)(c1ccccc1)c1ccccc1
• Title of publication: Catalyst-Controlled Chemodivergent Synthesis of Spirochromans from Diarylideneacetones and Organoboronic Acids
• Authors of publication: Liu, Na; Zhu, Wanjiang; Yao, Jian; Yin, Long; Lu, Tao; Dou, Xiaowei
• Journal of publication: ACS Catalysis
• Year of publication: 2020
• Journal volume: 10
• Journal issue: 4
• Pages of publication: 2596 - 2602
• a: 8.89 ± 0.0004 Å
• b: 21.1643 ± 0.0011 Å
• c: 11.0358 ± 0.0005 Å
• α: 90°
• β: 104.694 ± 0.002°
• γ: 90°
• Cell volume: 2008.48 ± 0.17 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0643
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.0891
• Weighted residual factors for all reflections included in the refinement: 0.1004
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No