Information card for entry 1555960

Structure parameters

• Chemical name: (E)-11-(2-(4-methylpiperazin-1-yl)-2-oxoethylidene)-5,11-dihydro-6H-dibenzo[b,e]azepin-6-one
• Formula: C21 H21 N3 O2
• Calculated formula: C21 H21 N3 O2
• SMILES: c12ccccc1/C(=C/C(=O)N1CCN(CC1)C)c1c(C(=O)N2)cccc1
• Title of publication: Multiple Aryne Insertions into Oxindoles: Synthesis of Bioactive 3,3-Diarylated Oxindoles and Dibenzo[b,e]azepin-6-ones.
• Authors of publication: Samineni, Ramesh; Bandi, Chandramohan Reddy C.; Srihari, Pabbaraja; Mehta, Goverdhan
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 23
• Pages of publication: 6184 - 6187
• a: 8.51 ± 0.002 Å
• b: 12.408 ± 0.003 Å
• c: 8.644 ± 0.002 Å
• α: 90°
• β: 90.049 ± 0.004°
• γ: 90°
• Cell volume: 912.7 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0366
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0913
• Weighted residual factors for all reflections included in the refinement: 0.0922
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No