Information card for entry 4022320

Structure parameters

• Formula: C13 H18 N2 O3
• Calculated formula: C13 H18 N2 O3
• SMILES: O([C@@]12N=C(OC)[C@@H](OCC)C[C@@]1(C(=C2)C)C#N)C.O([C@]12N=C(OC)[C@H](OCC)C[C@]1(C(=C2)C)C#N)C
• Title of publication: Regioselective Photocycloaddition of Pyridine Derivatives to Electron-Rich Alkenes
• Authors of publication: Masami Sakamoto; Takeru Sano; Shohei Fujita; Masaru Ando; Kentaro Yamaguchi; Takashi Mino; Tsutomu Fujita
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2003
• Journal volume: 68
• Pages of publication: 1447 - 1450
• a: 10.184 ± 0.001 Å
• b: 11.459 ± 0.001 Å
• c: 11.709 ± 0.001 Å
• α: 90°
• β: 93.629 ± 0.009°
• γ: 90°
• Cell volume: 1363.8 ± 0.3 ų
• Cell temperature: 273.2 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 significantly intense reflections: 0
• Weighted residual factors for all reflections included in the refinement: 0.081
• Goodness-of-fit parameter for all reflections included in the refinement: 6.09
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No