Information card for entry 7119251

Structure parameters

• Chemical name: 1-bromo-12H-benzo[4,5]thiazolo[2,3-b]quinazolin-12-one
• Formula: C14 H7 Br N2 O S
• Calculated formula: C14 H7 Br N2 O S
• SMILES: Brc1c2C(=O)N3c4c(cccc4)SC3=Nc2ccc1
• Title of publication: A concise construction of 12H-benzo[4,5]thiazolo[2,3-b]quinazolin-12-ones via an unusual TBHP/Na2CO3 promoted cascade oxidative cyclization and interrupted Dimroth rearrangement.
• Authors of publication: Zhou, Zhi-Wen; Jia, Feng-Cheng; Xu, Cheng; Jiang, Shi-Fen; Wu, Yan-Dong; Wu, An-Xin
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 6
• Pages of publication: 1056 - 1059
• a: 7.508 ± 0.005 Å
• b: 11.017 ± 0.007 Å
• c: 14.78 ± 0.01 Å
• α: 90°
• β: 90.564 ± 0.012°
• γ: 90°
• Cell volume: 1222.5 ± 1.4 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1107
• Residual factor for significantly intense reflections: 0.0612
• Weighted residual factors for significantly intense reflections: 0.1395
• Weighted residual factors for all reflections included in the refinement: 0.1547
• Goodness-of-fit parameter for all reflections included in the refinement: 0.91
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No