Information card for entry 4036395

Structure parameters

• Formula: C17 H13 N O
• Calculated formula: C17 H13 N O
• SMILES: c1(ccccc1C(=O)/C=C/C#Cc1ccccc1)N
• Title of publication: Stereoselective, Cascade Synthesis of trans-Enynones through Coupling-Isomerization Reaction.
• Authors of publication: Chinta, Bhavani Shankar; Baire, Beeraiah
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 20
• Pages of publication: 10208 - 10217
• a: 5.5809 ± 0.0003 Å
• b: 14.442 ± 0.0007 Å
• c: 16.1693 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1303.24 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0396
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0741
• Weighted residual factors for all reflections included in the refinement: 0.0784
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No