Information card for entry 7218386

Structure parameters

• Formula: C21 H15 N3 O2
• Calculated formula: C21 H15 N3 O2
• SMILES: O=C(n1c2ccccc2oc2n3c1c(nc3ccc2)c1ccccc1)C
• Title of publication: An efficient synthesis of novel dibenzoxdiazepine-fused heterocycles through multicomponent reaction
• Authors of publication: Qian, Zhiwei; Yang, Anjiang; Yu, Ting; Ma, Lanping; Wang, Xin; Zhang, Yongliang; Shen, Jingkang; Meng, Tao
• Journal of publication: RSC Adv.
• Year of publication: 2014
• a: 8.4445 ± 0.0006 Å
• b: 19.2694 ± 0.0014 Å
• c: 20.5785 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3348.5 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0521
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.1161
• Weighted residual factors for all reflections included in the refinement: 0.1213
• Goodness-of-fit parameter for all reflections included in the refinement: 1.57
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No