Information card for entry 1512362

Structure parameters

• Formula: C31 H30 N4 O4 S
• Calculated formula: C31 H27 N4 O4 S
• SMILES: O=C1CCN2N1C(=S)N(C(OC(C)(C)C)=O)[C@]1([C@@H]2c2ccccc2)C(=O)N(c2c1cccc2)Cc1ccccc1.O=C1CCN2N1C(=S)N(C(OC(C)(C)C)=O)[C@@]1([C@H]2c2ccccc2)C(=O)N(c2c1cccc2)Cc1ccccc1
• Title of publication: Base-Catalyzed Diastereoselective [3 + 3] Annulation of 3-Isothiocyanatooxindoles and Azomethine Imines.
• Authors of publication: Zhu, Gongming; Sun, Wangsheng; Wu, Chongyang; Li, Guofeng; Hong, Liang; Wang, Rui
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 19
• Pages of publication: 4988 - 4991
• a: 11.246 ± 0.002 Å
• b: 11.452 ± 0.002 Å
• c: 12.825 ± 0.004 Å
• α: 98.268 ± 0.003°
• β: 97.479 ± 0.003°
• γ: 117.011 ± 0.002°
• Cell volume: 1420 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.087
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.1621
• Weighted residual factors for all reflections included in the refinement: 0.1925
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No