Information card for entry 4020631

Structure parameters

• Formula: C25 H19 F2 N3 O2 S
• Calculated formula: C25 H19 F2 N3 O2 S
• SMILES: S(=O)(=O)(c1c(F)c(F)nc2N[C@H]([C@H](Nc12)c1ccccc1)c1ccccc1)c1ccccc1.S(=O)(=O)(c1c(F)c(F)nc2N[C@@H]([C@@H](Nc12)c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: Polyfunctional Tetrahydropyrido[2,3-b]pyrazine Scaffolds from 4-Phenylsulfonyl Tetrafluoropyridine
• Authors of publication: Aurelie Baron; Graham Sandford; Rachel Slater; Dmitry S. Yufit; Judith A. K. Howard; Antonio Vong
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2005
• Journal volume: 70
• Pages of publication: 9377 - 9381
• a: 18.7318 ± 0.0004 Å
• b: 9.9214 ± 0.0002 Å
• c: 23.582 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4382.61 ± 0.16 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No