Information card for entry 7153408

Structure parameters

• Formula: C15 H12 Cl N3 O
• Calculated formula: C15 H12 Cl N3 O
• SMILES: c1cccc2c1n(C(=O)Nc1ccc(cc1)Cl)nc2C
• Title of publication: Facile synthesis of 1,3,4-benzotriazepines and 1-arylamide-1H-indazoles via palladium-catalyzed cyclization of aryl isocyanates and aryl hydrazones under microwave irradiation.
• Authors of publication: Dong, Chune; Xie, Lingli; Mou, Xiaohong; Zhong, Yashan; Su, Wei
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2010
• Journal volume: 8
• Journal issue: 21
• Pages of publication: 4827 - 4830
• a: 23.441 ± 0.006 Å
• b: 6.2204 ± 0.0015 Å
• c: 18.816 ± 0.005 Å
• α: 90°
• β: 98.452 ± 0.004°
• γ: 90°
• Cell volume: 2713.8 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0394
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0866
• Weighted residual factors for all reflections included in the refinement: 0.0923
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No