Information card for entry 7155358

Structure parameters

• Formula: C21 H12 N2 O
• Calculated formula: C21 H12 N2 O
• SMILES: O1c2c(c3n(c4c1cc(C#N)cc4)c1ccccc1c3)cccc2
• Title of publication: Transition-metal-free synthesis of indole-fused dibenzo[b,f][1,4]oxazepines via Smiles rearrangement.
• Authors of publication: Hu, Fangdong; Liu, Huanhuan; Jia, Jiong; Ma, Chen
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 47
• Pages of publication: 11076 - 11079
• a: 10.672 ± 0.002 Å
• b: 7.6389 ± 0.0014 Å
• c: 36.525 ± 0.007 Å
• α: 90°
• β: 92.495 ± 0.003°
• γ: 90°
• Cell volume: 2974.8 ± 1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298.15 K
• Number of distinct elements: 4
• 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: 0.1038
• Residual factor for significantly intense reflections: 0.0659
• Weighted residual factors for significantly intense reflections: 0.0937
• Weighted residual factors for all reflections included in the refinement: 0.1034
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No