Information card for entry 7060513

Structure parameters

• Formula: C26 H16 N2 O S
• Calculated formula: C26 H16 N2 O S
• Title of publication: The Rh(iii)-catalysed C‒H/N‒H annulation of 2-thienyl- and 2-phenyl-quinazolin-4(3H)-ones with diphenylacetylene
• Authors of publication: Moshkina, Tatyana N.; Nosova, Emiliya V.; Lipunova, Galina N.; Zhilina, Ekaterina F.; Slepukhin, Pavel A.; Nikonov, Igor L.; Charushin, Valery N.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 19
• Pages of publication: 8456 - 8466
• a: 8.9557 ± 0.0007 Å
• b: 9.9486 ± 0.0008 Å
• c: 22.5422 ± 0.0017 Å
• α: 98.812 ± 0.006°
• β: 91.216 ± 0.006°
• γ: 97.59 ± 0.006°
• Cell volume: 1965.6 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1891
• Residual factor for significantly intense reflections: 0.074
• Weighted residual factors for significantly intense reflections: 0.1492
• Weighted residual factors for all reflections included in the refinement: 0.2254
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No