Information card for entry 8107273

Structure parameters

• Formula: C18 H15 Br N4 O
• Calculated formula: C18 H15 Br N4 O
• SMILES: Brc1ccc2CCc3c(c4cccc(n4)OC)nc(nc3c2c1)N
• Title of publication: Crystal structure of 9-bromo-4-(6-methoxypyridin-2-yl)-5,6-dihydrobenzo[h]quinazolin- 2-amine, C18H15BrN4O
• Authors of publication: Li, Wenxuan; Wang, Lei; Jiang, Nan; Hou, Guige; Liu, Yongjun
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2022
• Journal volume: 237
• Journal issue: 6
• Pages of publication: 991 - 993
• a: 10.5097 ± 0.0007 Å
• b: 6.699 ± 0.0005 Å
• c: 23.5623 ± 0.0015 Å
• α: 90°
• β: 92.038 ± 0.006°
• γ: 90°
• Cell volume: 1657.8 ± 0.2 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0575
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.079
• Weighted residual factors for all reflections included in the refinement: 0.0863
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No