Information card for entry 7120397

Structure parameters

• Formula: C88 H52 N6 O12
• Calculated formula: C88 H52 N6 O12
• SMILES: C12c3cc4ccc3C3c5c1cc(cc5)N1C(=O)Oc5c(cc(cc5)c5cc6c(OC(=O)N(c7cc8C9c%10cc(ccc%10C(c8cc7)c7c9cc(cc7)N7C(=O)Oc8c(cc(c9cc%10c(OC(=O)N(c%11cc2c3cc%11)C%10)cc9)cc8)C7)N2C(=O)Oc3c(cc(c7cc8c(OC(=O)N4C8)cc7)cc3)C2)C6)cc5)C1
• Title of publication: Transforming a chemically labile [2+3] imine cage into a robust carbamate cage
• Authors of publication: Mastalerz, Michael; Hu, Xin-Yue; Zhang, Wen-Shan; Schröder, Rasmus R.; Wacker, Irene; Rominger, Frank -
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 18.7671 ± 0.0003 Å
• b: 19.4091 ± 0.0004 Å
• c: 27.757 ± 0.0006 Å
• α: 76.07 ± 0.002°
• β: 87.338 ± 0.002°
• γ: 84.03 ± 0.002°
• Cell volume: 9757.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0882
• Residual factor for significantly intense reflections: 0.0707
• Weighted residual factors for significantly intense reflections: 0.19
• Weighted residual factors for all reflections included in the refinement: 0.2006
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No