Information card for entry 1508776

Structure parameters

• Formula: C13 H15 N O
• Calculated formula: C13 H15 N O
• SMILES: C1c2ccc(cc2C(=O)N2CCCC12)C
• 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: 8.303 ± 0.004 Å
• b: 11.685 ± 0.005 Å
• c: 11.372 ± 0.005 Å
• α: 90°
• β: 101.556 ± 0.004°
• γ: 90°
• Cell volume: 1081 ± 0.8 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0977
• Residual factor for significantly intense reflections: 0.0629
• Weighted residual factors for significantly intense reflections: 0.185
• Weighted residual factors for all reflections included in the refinement: 0.2215
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No