Information card for entry 7119759

Structure parameters

• Formula: C35 H29 N O3
• Calculated formula: C35 H29 N O3
• SMILES: O=C1Oc2c([C@@H]([C@@]1(NC(=O)c1cc(cc(c1)C)C)Cc1ccccc1)c1ccccc1)ccc1ccccc21
• Title of publication: Bifunctional squaramide-catalyzed synthesis of chiral dihydrocoumarins via ortho-quinone methides generated from 2-(1-tosylalkyl)phenols.
• Authors of publication: Zhou, Ji; Wang, Mao-Lin; Gao, Xiang; Jiang, Guo-Fang; Zhou, Yong-Gui
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 25
• Pages of publication: 3531 - 3534
• a: 11.6508 ± 0.0002 Å
• b: 13.8642 ± 0.0002 Å
• c: 16.6288 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2686.03 ± 0.08 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 K
• Number of distinct elements: 4
• 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: 0.0503
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1252
• Weighted residual factors for all reflections included in the refinement: 0.1266
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No