Information card for entry 7159497

Structure parameters

• Formula: C30 H21 F3 N4 O
• Calculated formula: C30 H21 F3 N4 O
• SMILES: FC(F)(F)[C@H]1N[C@]2(C(=O)N(c3c2cccc3)C)[C@]2([C@@H]1c1ccccc1)C(=C(C#N)C#N)c1c(C2)cccc1.FC(F)(F)[C@@H]1N[C@@]2(C(=O)N(c3c2cccc3)C)[C@@]2([C@H]1c1ccccc1)C(=C(C#N)C#N)c1c(C2)cccc1
• 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: 11.7949 ± 0.0005 Å
• b: 10.0157 ± 0.0004 Å
• c: 20.5833 ± 0.0011 Å
• α: 90°
• β: 90.996 ± 0.002°
• γ: 90°
• Cell volume: 2431.22 ± 0.19 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150.01 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1268
• Residual factor for significantly intense reflections: 0.0616
• Weighted residual factors for significantly intense reflections: 0.1212
• Weighted residual factors for all reflections included in the refinement: 0.1525
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No