Information card for entry 7238605

Structure parameters

• Formula: C17 H15 N3 O5
• Calculated formula: C17 H15 N3 O5
• Title of publication: Electrocatalysis in MIRC reaction strategy: facile stereoselective approach to medicinally relevant spirocyclopropylbarbiturates from barbituric acids and activated olefins
• Authors of publication: Dorofeeva, Evgeniya O.; Elinson, Michail N.; Vereshchagin, Anatoly N.; Stepanov, Nikita O.; Bushmarinov, Ivan S.; Belyakov, Pavel A.; Sokolova, Olga O.; Nikishin, Gennady I.
• Journal of publication: RSC Advances
• Year of publication: 2012
• Journal volume: 2
• Journal issue: 10
• Pages of publication: 4444
• a: 9.4235 ± 0.0011 Å
• b: 10.3957 ± 0.0012 Å
• c: 15.9888 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1566.3 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0355
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0823
• Weighted residual factors for all reflections included in the refinement: 0.0852
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No