Information card for entry 1556186

Structure parameters

• Formula: C37 H40 Cl N5 O2
• Calculated formula: C37 H40 Cl N5 O2
• SMILES: [Cl-].O1[C@H]2C([NH+]=C(NC)NC([C@@H]2OC1(C)C)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.N#CC.N#CC
• Title of publication: Development of tartaric acid derived chiral guanidines and their application to catalytic enantioselective α-hydroxylation of β-dicarbonyl compounds.
• Authors of publication: Zou, Liwei; Wang, Baomin; Mu, Hongfang; Zhang, Huanrui; Song, Yuming; Qu, Jingping
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 12
• Pages of publication: 3106 - 3109
• a: 9.439 ± 0.007 Å
• b: 13.768 ± 0.01 Å
• c: 26.584 ± 0.019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3455 ± 4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1131
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for significantly intense reflections: 0.1389
• Weighted residual factors for all reflections included in the refinement: 0.1577
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No