Information card for entry 4036697

Structure parameters

• Formula: C26 H19 N3 O8
• Calculated formula: C26 H19 N3 O8
• SMILES: O=N(=O)c1ccc(COC(=O)C2=Cc3ccccc3NC(=C2)C(=O)OCc2ccc(N(=O)=O)cc2)cc1
• Title of publication: Interplay of Nitrogen-Atom Inversion and Conformational Inversion in Enantiomerization of 1H-1-Benzazepines.
• Authors of publication: Ramig, Keith; Subramaniam, Gopal; Karimi, Sasan; Szalda, David J.; Ko, Allen; Lam, Aaron; Li, Jeffrey; Coaderaj, Ani; Cavdar, Leyla; Bogdan, Lukasz; Kwon, Kitae; Greer, Edyta M.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 8
• Pages of publication: 3313 - 3320
• a: 7.5084 ± 0.0007 Å
• b: 13.275 ± 0.0011 Å
• c: 11.7594 ± 0.0011 Å
• α: 90°
• β: 97.617 ± 0.003°
• γ: 90°
• Cell volume: 1161.76 ± 0.18 ų
• Cell temperature: 250 ± 2 K
• Ambient diffraction temperature: 250 ± 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: 0.1543
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.0817
• Weighted residual factors for all reflections included in the refinement: 0.1019
• Goodness-of-fit parameter for all reflections included in the refinement: 0.953
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No