Information card for entry 7060514

Structure parameters

• Formula: C26 H15 Br N2 O S
• Calculated formula: C26 H15 Br 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: 12.3877 ± 0.0011 Å
• b: 13.2907 ± 0.0012 Å
• c: 14.7438 ± 0.0013 Å
• α: 105.626 ± 0.008°
• β: 107.407 ± 0.008°
• γ: 103.726 ± 0.008°
• Cell volume: 2093 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1786
• Residual factor for significantly intense reflections: 0.0624
• Weighted residual factors for significantly intense reflections: 0.1255
• Weighted residual factors for all reflections included in the refinement: 0.1862
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No