Information card for entry 7159499

Structure parameters

• Formula: C41 H37 N3 O2
• Calculated formula: C41 H37 N3 O2
• SMILES: O1[C@H]([C@@]2([C@@H](c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c3c1cccc3)C(=C(C#N)C#N)c1c(cccc1)C2)c1ccc(C#N)cc1.O1[C@@H]([C@]2([C@H](c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c3c1cccc3)C(=C(C#N)C#N)c1c(cccc1)C2)c1ccc(C#N)cc1
• 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: 10.8858 ± 0.0002 Å
• b: 12.1164 ± 0.0002 Å
• c: 12.8017 ± 0.0003 Å
• α: 90.79 ± 0.001°
• β: 90.401 ± 0.001°
• γ: 108.749 ± 0.001°
• Cell volume: 1598.63 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0469
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.112
• Weighted residual factors for all reflections included in the refinement: 0.1157
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No