Information card for entry 4025732

Structure parameters

• Formula: C12 H13 N O4
• Calculated formula: C12 H13 N O4
• SMILES: O1C(=O)[C@@H]([C@@H](c2ccccc12)CN(=O)=O)CC
• Title of publication: Organocatalytic Asymmetric Tandem Michael Addition-Hemiacetalization: A Route to Chiral Dihydrocoumarins, Chromanes, and 4H-Chromenes
• Authors of publication: Dengfu Lu; Yajun Li; Yuefa Gong
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 6900 - 6907
• a: 5.7278 ± 0.0017 Å
• b: 7.53 ± 0.002 Å
• c: 13.217 ± 0.004 Å
• α: 90°
• β: 99.059 ± 0.005°
• γ: 90°
• Cell volume: 562.9 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0488
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1229
• Weighted residual factors for all reflections included in the refinement: 0.1248
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No