Information card for entry 4032326

Structure parameters

• Formula: C16 H18 N2 O2
• Calculated formula: C16 H18 N2 O2
• SMILES: O(C(=O)C1=Cc2[nH]c3ccccc3c2CCN1CC)C
• Title of publication: Azepinoindole Synthesis via a N-Bromosuccinimide-Induced Cycloisomerization of Enaminoester/Enaminone.
• Authors of publication: Chang, Lina; Guo, Tao; Wang, Ziyi; Wang, Shaozhong; Yao, Zhu-Jun
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 3
• Pages of publication: 1567 - 1574
• a: 6.3297 ± 0.0013 Å
• b: 19.665 ± 0.004 Å
• c: 22.568 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2809.1 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1858
• Residual factor for significantly intense reflections: 0.0759
• Weighted residual factors for significantly intense reflections: 0.1076
• Weighted residual factors for all reflections included in the refinement: 0.1344
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No