Information card for entry 7150872

Structure parameters

• Formula: C18 H19 N O4
• Calculated formula: C18 H19 N O4
• SMILES: c1(cc(ccc1c1cc2c([nH]1)cc(OC)cc2OC)OC)OC
• Title of publication: Regiochemistry of the microwave-assisted reaction between aromatic amines and α-bromoketones to yield substituted 1H-indoles
• Authors of publication: Vara, Yosu; Aldaba, Eneko; Arrieta, Ana; Pizarro, José L.; Arriortua, María I.; Cossío, Fernando P.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2008
• Journal volume: 6
• Journal issue: 10
• Pages of publication: 1763 - 1772
• a: 14.505 ± 0.001 Å
• b: 10.7366 ± 0.0007 Å
• c: 10.6755 ± 0.001 Å
• α: 90°
• β: 100.855 ± 0.007°
• γ: 90°
• Cell volume: 1632.8 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1049
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.1164
• Weighted residual factors for all reflections included in the refinement: 0.1363
• Goodness-of-fit parameter for all reflections included in the refinement: 1.134
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No