Information card for entry 7200392

Structure parameters

• Common name: 2,2'-Dimethyl-3,3'-biquinazoline-4-thio-4'-one
• Chemical name: 2,2'-Dimethyl-3,3'-biquinazoline-4-thio-4'-one
• Formula: C18 H14 N4 O S
• Calculated formula: C18 H14 N4 O S
• SMILES: S=c1c2ccccc2nc(n1n1c(=O)c2c(cccc2)nc1C)C
• Title of publication: Stereostructural behaviour of N‒N atropisomers: Two conglomerate crystallisations and a crystallisation-induced deracemisation
• Authors of publication: Arthur, Richard J.; Coogan, Michael P.; Casadesus, Meritxell; Haigh, Robert; Headspith, D. A.; Francesconi, M. Grazia; Laye, Rebecca H.
• Journal of publication: CrystEngComm
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 4
• Pages of publication: 610 - 619
• a: 8.054 ± 0.002 Å
• b: 10.367 ± 0.003 Å
• c: 9.995 ± 0.003 Å
• α: 90°
• β: 108.174 ± 0.011°
• γ: 90°
• Cell volume: 792.9 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.058
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1373
• Weighted residual factors for all reflections included in the refinement: 0.1437
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No