Information card for entry 4032478

Structure parameters

• Formula: C24 H21 N O3
• Calculated formula: C24 H21 N O3
• SMILES: O1c2cc(C)cc(c2[C@@H]([C@H](NC(=O)c2ccccc2)C1=O)c1ccccc1)C.O1c2cc(C)cc(c2[C@H]([C@@H](NC(=O)c2ccccc2)C1=O)c1ccccc1)C
• Title of publication: Syntheses of Chroman-2-ones and α-Amino Acids through a Diastereoselective Domino Reaction.
• Authors of publication: Chandrasekhar, D. Balaji; Tsay, Shwu-Chen; Pradhan, Tapan K.; Hwu, Jih Ru
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 11
• Pages of publication: 5524 - 5537
• a: 13.1943 ± 0.0013 Å
• b: 8.1217 ± 0.0008 Å
• c: 18.6026 ± 0.0018 Å
• α: 90°
• β: 107.453 ± 0.003°
• γ: 90°
• Cell volume: 1901.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0519
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0872
• Weighted residual factors for all reflections included in the refinement: 0.0945
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No