Information card for entry 1502425

Structure parameters

• Formula: C29 H24 N2 O3
• Calculated formula: C29 H24 N2 O3
• SMILES: O1c2ccccc2[C@H](Nc2ccccc2)[C@](NC(=O)c2ccccc2)(C1=O)Cc1ccccc1
• Title of publication: Asymmetric synthesis of 3,4-diaminochroman-2-ones promoted by guanidine and bisguanidium salt.
• Authors of publication: Dong, Shunxi; Liu, Xiaohua; Zhang, Yulong; Lin, Lili; Feng, Xiaoming
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 19
• Pages of publication: 5060 - 5063
• a: 9.768 ± 0.002 Å
• b: 10.747 ± 0.002 Å
• c: 22.023 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2311.9 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0306
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0654
• Weighted residual factors for all reflections included in the refinement: 0.0694
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No