Information card for entry 7109138

Structure parameters

• Formula: C23 H21 N O5 S
• Calculated formula: C23 H21 N O5 S
• SMILES: S(=O)(=O)(N1[C@H](C[C@@H]2Oc3c(C(=O)C2=C1)cccc3)C(=C)C(=O)C)c1ccc(cc1)C.S(=O)(=O)(N1[C@@H](C[C@H]2Oc3c(C(=O)C2=C1)cccc3)C(=C)C(=O)C)c1ccc(cc1)C
• Title of publication: Distinct reactivity of Morita-Baylis-Hillman acetates as a novel C2 component in amine-catalyzed [2 + 2 + 2] and [2 + 4] annulations
• Authors of publication: Rongshun Chen; Silong Xu; Liyi Wang; Yuhai Tang; Zhengjie He
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 3543
• a: 7.8575 ± 0.0016 Å
• b: 8.2529 ± 0.0017 Å
• c: 17.024 ± 0.003 Å
• α: 100.47 ± 0.03°
• β: 92.6 ± 0.03°
• γ: 108.88 ± 0.03°
• Cell volume: 1020.7 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0865
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.1081
• Goodness-of-fit parameter for all reflections included in the refinement: 0.964
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No