Information card for entry 4028473

Structure parameters

• Formula: C29 H18 N2 O4
• Calculated formula: C29 H18 N2 O4
• SMILES: N1(c2ccccc2C(=O)c2c(cn3c4ccccc4c(c3c12)OCC#C)C(=O)OCC#C)CC#C
• Title of publication: Rapid Cascade Synthesis of Poly-Heterocyclic Architectures from Indigo
• Authors of publication: Alireza Shakoori; John B. Bremner; Anthony C. Willis; Rachada Haritakun; Paul A. Keller
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 7639 - 7647
• a: 7.5927 ± 0.0002 Å
• b: 9.4172 ± 0.0003 Å
• c: 16.2992 ± 0.0005 Å
• α: 76.3835 ± 0.0014°
• β: 88.6282 ± 0.0018°
• γ: 78.0391 ± 0.0019°
• Cell volume: 1107.7 ± 0.06 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 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: 0.0594
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for all reflections: 0.1252
• Weighted residual factors for significantly intense reflections: 0.1173
• Weighted residual factors for all reflections included in the refinement: 0.1252
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9891
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No