Information card for entry 1529453

Structure parameters

• Formula: C14 H13 N3 O
• Calculated formula: C14 H13 N3 O
• SMILES: c1cccn1c1ccc(OC)c(c1)n1ccnc1
• Title of publication: Deproto-metallation of N-arylated pyrroles and indoles using a mixed lithium-zinc base and regioselectivity-computed CH acidity relationship.
• Authors of publication: Messaoud, Mohamed Yacine Ameur; Bentabed-Ababsa, Ghenia; Hedidi, Madani; Derdour, Aïcha; Chevallier, Floris; Halauko, Yury S.; Ivashkevich, Oleg A.; Matulis, Vadim E.; Picot, Laurent; Thiéry, Valérie; Roisnel, Thierry; Dorcet, Vincent; Mongin, Florence
• Journal of publication: Beilstein journal of organic chemistry
• Year of publication: 2015
• Journal volume: 11
• Pages of publication: 1475 - 1485
• a: 11.4222 ± 0.0006 Å
• b: 5.4888 ± 0.0003 Å
• c: 19.7338 ± 0.0012 Å
• α: 90°
• β: 100.562 ± 0.002°
• γ: 90°
• Cell volume: 1216.23 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0505
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.101
• Weighted residual factors for all reflections included in the refinement: 0.1081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No