Information card for entry 7128038

Structure parameters

• Chemical name: (S)-1-(2-(9,10-dihydrophenanthren-9-yl)ethylidene)-2-(2,4-dinitrophenyl)hydrazine
• Formula: C22 H18 N4 O4
• Calculated formula: C22 H18 N4 O4
• SMILES: O=N(=O)c1ccc(N/N=C/C[C@@H]2Cc3ccccc3c3ccccc23)c(N(=O)=O)c1
• Title of publication: A site-selective and stereospecific cascade Suzuki-Miyaura annulation of alkyl 1,2-bisboronic esters and 2,2'-dihalo 1,1'-biaryls.
• Authors of publication: Willems, Suzanne; Toupalas, Georgios; Reisenbauer, Julia C.; Morandi, Bill
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 32
• Pages of publication: 3909 - 3912
• a: 7.7989 ± 0.0001 Å
• b: 15.9461 ± 0.0002 Å
• c: 30.2933 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3767.34 ± 0.08 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0352
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0834
• Weighted residual factors for all reflections included in the refinement: 0.0844
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No