Information card for entry 7157541

Structure parameters

• Formula: C22 H22 N2 O6
• Calculated formula: C22 H22 N2 O6
• Title of publication: Light-induced one-pot synthesis of pyrimidine derivatives from vinyl azides.
• Authors of publication: Nguyen, Tuan K.; Titov, Gleb D.; Khoroshilova, Olesya V.; Kinzhalov, Mikhail A.; Rostovskii, Nikolai V.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 26
• Pages of publication: 4971 - 4982
• a: 14.0485 ± 0.0003 Å
• b: 13.9573 ± 0.0003 Å
• c: 10.3547 ± 0.0003 Å
• α: 90°
• β: 99.58 ± 0.002°
• γ: 90°
• Cell volume: 2002.03 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0553
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.0923
• Weighted residual factors for all reflections included in the refinement: 0.0991
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No