Information card for entry 1542686

Structure parameters

• Formula: C26 H22 Cl2 N2 O4
• Calculated formula: C26 H22 Cl2 N2 O4
• SMILES: [Cl-].Clc1ccc2Oc3c(C(=O)N(c4c5[nH+]cccc5ccc4)c2c1)cccc3.O1CCOCC1
• Title of publication: Access to Different Isomeric Dibenzoxazepinones through Copper-Catalyzed C-H Etherification and C-N Bond Construction with Controllable Smiles Rearrangement.
• Authors of publication: Zhou, Yunfei; Zhu, Jianming; Li, Bo; Zhang, Yong; Feng, Jia; Hall, Adrian; Shi, Jiye; Zhu, Weiliang
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 3
• Pages of publication: 380 - 383
• a: 9.921 ± 0.0009 Å
• b: 17.9238 ± 0.0015 Å
• c: 12.9555 ± 0.0011 Å
• α: 90°
• β: 90.022°
• γ: 90°
• Cell volume: 2303.8 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0447
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0895
• Weighted residual factors for all reflections included in the refinement: 0.1003
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No