Information card for entry 4020835

Structure parameters

• Formula: C17 H18 N2 O5
• Calculated formula: C17 H18 N2 O5
• SMILES: O(c1ccc(c2c(N(=O)=O)cc(c(N(C)C)c2)C(=O)OC)cc1)C
• Title of publication: Demonstrating the Synergy of Synthetic, Mechanistic, and Computational Studies in a Regioselective Aniline Synthesis
• Authors of publication: Ian W. Davies; Jean-François Marcoux; Jeffery T. Kuethe; Michael D. Lankshear; Jeremy D. O. Taylor; Nancy Tsou; Peter G. Dormer; David L. Hughes; K. N. Houk; Vildan Guner
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2004
• Journal volume: 69
• Pages of publication: 1298 - 1308
• a: 9.152 ± 0.002 Å
• b: 10.857 ± 0.001 Å
• c: 16.9778 ± 0.0009 Å
• α: 90°
• β: 104.2 ± 0.008°
• γ: 90°
• Cell volume: 1635.4 ± 0.6 ų
• Cell temperature: 296 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
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No