Information card for entry 4515237

Structure parameters

• Formula: C18 H15 N O2
• Calculated formula: C18 H15 N O2
• SMILES: O=C1OCC#Cc2c(N(c3ccc(C1)cc3)C)cccc2
• Title of publication: Divergent Construction of Macrocyclic Alkynes via Catalytic Metal Carbene C(sp2)‒H Insertion and the Buchner Reaction
• Authors of publication: Zeng, Qian; Dong, Kuiyong; Pei, Chao; Dong, Shanliang; Hu, Wenhao; Qiu, Lihua; Xu, Xinfang
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Pages of publication: 10773
• a: 9.4722 ± 0.0007 Å
• b: 10.8657 ± 0.0009 Å
• c: 14.4561 ± 0.0011 Å
• α: 90°
• β: 106.803 ± 0.008°
• γ: 90°
• Cell volume: 1424.3 ± 0.2 ų
• Cell temperature: 293.75 ± 0.1 K
• Ambient diffraction temperature: 293.75 ± 0.1 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: 0.1011
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1182
• Weighted residual factors for all reflections included in the refinement: 0.1511
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No