Information card for entry 1556216

Structure parameters

• Formula: C28 H23 N O3
• Calculated formula: C28 H23 N O3
• SMILES: N1=C(C(C(=C2C(=O)Cc3c(ccc1c23)C)c1ccccc1)C(=O)OCC)c1ccccc1
• Title of publication: Dearomatization strategy of β-enamino ester: construction of indenoazepines via tandem Michael addition/polycyclization.
• Authors of publication: Yang, Min; Tang, Jie; Fan, Renhua
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 13
• Pages of publication: 3464 - 3467
• a: 8.584 ± 0.003 Å
• b: 11.098 ± 0.004 Å
• c: 12.526 ± 0.005 Å
• α: 71.237 ± 0.005°
• β: 74.269 ± 0.004°
• γ: 80.711 ± 0.005°
• Cell volume: 1083.9 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0694
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1472
• Weighted residual factors for all reflections included in the refinement: 0.1562
• Goodness-of-fit parameter for all reflections included in the refinement: 0.957
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No