Information card for entry 7114584

Structure parameters

• Formula: C19 H12 Cl N O5
• Calculated formula: C19 H12 Cl N O5
• SMILES: Clc1ccc([C@H]2[C@H](N(=O)=O)COC3=C2C(=O)c2c(C3=O)cccc2)cc1
• Title of publication: Chiral squaramide-catalyzed asymmetric synthesis of pyranones and pyranonaphthoquinones via cascade reactions of 1,3-dicarbonyls with Morita-Baylis-Hillman acetates of nitroalkenes
• Authors of publication: Divya K. Nair; Rubem F. S. Menna-Barreto; Eufranio N. da Silva Junior; Shaikh M. Mobin; Irishi N. N. Namboothiri
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 6973
• a: 8.0662 ± 0.0003 Å
• b: 12.7774 ± 0.0004 Å
• c: 31.4054 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3236.8 ± 0.19 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0583
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1331
• Weighted residual factors for all reflections included in the refinement: 0.1374
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No