Information card for entry 4036367

Structure parameters

• Formula: C23 H18 Cl N O4
• Calculated formula: C23 H18 Cl N O4
• SMILES: Clc1cc2c(O[C@H](c3ccccc3)[C@@H](N(=O)=O)[C@@H]2CC(=O)c2ccccc2)cc1
• Title of publication: Enantioselective Synthesis of Highly Substituted Chromans via the Oxa-Michael-Michael Cascade Reaction with a Bifunctional Organocatalyst.
• Authors of publication: Saha, Prasenjit; Biswas, Arnab; Molleti, Nagaraju; Singh, Vinod K.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 21
• Pages of publication: 11115 - 11122
• a: 8.1242 ± 0.001 Å
• b: 5.5478 ± 0.0007 Å
• c: 21.829 ± 0.003 Å
• α: 90°
• β: 92.466 ± 0.005°
• γ: 90°
• Cell volume: 983 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0618
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.1056
• Weighted residual factors for all reflections included in the refinement: 0.1219
• Goodness-of-fit parameter for all reflections included in the refinement: 0.842
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No