Information card for entry 1508777

Structure parameters

• Formula: C16 H15 N O
• Calculated formula: C16 H15 N O
• SMILES: c12ccc3ccccc3c1C(=O)N1C(C2)CCC1
• Title of publication: Intramolecular Schmidt reaction of acyl chlorides with alkyl azides: rapid access to fused polycyclic nitrogen-containing heterocycles via a multistep one-pot transformation.
• Authors of publication: Gu, Peiming; Kang, Xiao-Yan; Sun, Jian; Wang, Bao-Juan; Yi, Ming; Li, Xue-Qiang; Xue, Ping; Li, Rui
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 22
• Pages of publication: 5796 - 5799
• a: 6.965 ± 0.01 Å
• b: 9.91 ± 0.015 Å
• c: 17.31 ± 0.03 Å
• α: 90°
• β: 90.631 ± 0.017°
• γ: 90°
• Cell volume: 1195 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.2089
• Residual factor for significantly intense reflections: 0.1189
• Weighted residual factors for significantly intense reflections: 0.1387
• Weighted residual factors for all reflections included in the refinement: 0.1601
• Goodness-of-fit parameter for all reflections included in the refinement: 1.176
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No