Information card for entry 7159498

Structure parameters

• Formula: C40 H37 Cl N2 O2
• Calculated formula: C40 H37 Cl N2 O2
• SMILES: Clc1cc([C@H]2Oc3c([C@H](c4cc(c(O)c(c4)C(C)(C)C)C(C)(C)C)[C@@]42C(=C(C#N)C#N)c2c(C4)cccc2)cccc3)ccc1.Clc1cc([C@@H]2Oc3c([C@@H](c4cc(c(O)c(c4)C(C)(C)C)C(C)(C)C)[C@]42C(=C(C#N)C#N)c2c(C4)cccc2)cccc3)ccc1
• Title of publication: Regio- and diastereoselective synthesis of diverse spirocyclic indenes by cyclization with indene-dienes as two carbon building blocks.
• Authors of publication: Deng, Yi-Hang; Xu, Wen-Li; Wang, Lei; Tang, Cheng-Yang; Fu, Ji-Ya; Zhang, Chuan-Bao
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 33
• Pages of publication: 6681 - 6686
• a: 9.946 ± 0.005 Å
• b: 32.16 ± 0.02 Å
• c: 11.104 ± 0.006 Å
• α: 90°
• β: 110.73 ± 0.016°
• γ: 90°
• Cell volume: 3322 ± 3 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2231
• Residual factor for significantly intense reflections: 0.0863
• Weighted residual factors for significantly intense reflections: 0.1941
• Weighted residual factors for all reflections included in the refinement: 0.2777
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No