Information card for entry 7110611

Structure parameters

• Formula: C17 H14 Br N O4
• Calculated formula: C17 H14 Br N O4
• SMILES: Brc1cc2c([nH]cc2c2c(OC)c(O)ccc2C(=O)OC)cc1
• Title of publication: Diels‒Alder and Michael addition reactions of indoles with masked o-benzoquinones: synthesis of highly functionalized hydrocarbazoles and 3-arylindoles
• Authors of publication: Hsieh, Ming-Fang; Rao, Polisetti Dharma; Liao, Chun-Chen
• Journal of publication: Chemical Communications
• Year of publication: 1999
• Journal issue: 15
• Pages of publication: 1441
• a: 9.0176 ± 0.0002 Å
• b: 9.4144 ± 0.0002 Å
• c: 10.3637 ± 0.0001 Å
• α: 90.706 ± 0.001°
• β: 96.918 ± 0.001°
• γ: 117.193 ± 0.001°
• Cell volume: 774.62 ± 0.03 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0413
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for all reflections: 0.0957
• Weighted residual factors for significantly intense reflections: 0.0893
• Goodness-of-fit parameter for all reflections: 1.185
• Goodness-of-fit parameter for significantly intense reflections: 1.178
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No