Information card for entry 7235983

Structure parameters

• Common name: NO
• Chemical name: (2R,3R,4R)-3'-Methyl-4-(nitromethyl)-1',2-diphenyl spiro[chroman-3,4'-pyrazol]-5'(1'H)-one
• Formula: C29 H31 N3 O5
• Calculated formula: C29 H31 N3 O5
• Title of publication: Asymmetric synthesis of spiro[chroman-3,3′-pyrazol] scaffolds with an all-carbon quaternary stereocenter via a oxa-Michael‒Michael cascade strategy with bifunctional amine-thiourea organocatalysts
• Authors of publication: Zheng, Weiping; Zhang, Jiayong; Liu, Shuang; Yu, Chengbin; Miao, Zhiwei
• Journal of publication: RSC Advances
• Year of publication: 2015
• Journal volume: 5
• Journal issue: 111
• Pages of publication: 91108
• a: 9.007 ± 0.004 Å
• b: 13.691 ± 0.004 Å
• c: 11.577 ± 0.004 Å
• α: 90°
• β: 112.637 ± 0.001°
• γ: 90°
• Cell volume: 1317.6 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0312
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0837
• Weighted residual factors for all reflections included in the refinement: 0.084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No