Information card for entry 1556067

Structure parameters

• Formula: C37 H37 Br O3
• Calculated formula: C37 H37 Br O3
• SMILES: Brc1ccc(C2=Cc3c([C@]4(Oc5c([C@H](C4)c4cc(c(O)c(c4)C(C)(C)C)C(C)(C)C)cccc5)O2)cccc3)cc1
• Title of publication: Ag/Brønsted Acid Co-Catalyzed Spiroketalization of β-Alkynyl Ketones toward Spiro[chromane-2,1'-isochromene] Derivatives.
• Authors of publication: Liu, Shuai; Lan, Xin-Chan; Chen, Ke; Hao, Wen-Juan; Li, Guigen; Tu, Shu-Jiang; Jiang, Bo
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 14
• Pages of publication: 3831 - 3834
• a: 9.4312 ± 0.0008 Å
• b: 11.6729 ± 0.0009 Å
• c: 14.7247 ± 0.0011 Å
• α: 90°
• β: 100.851 ± 0.002°
• γ: 90°
• Cell volume: 1592.1 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.0831
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.0734
• Weighted residual factors for all reflections included in the refinement: 0.0792
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No