Information card for entry 1506242

Structure parameters

• Formula: C42 H56 Cl2 N4 O12
• Calculated formula: C42 H56 Cl2 N4 O12
• SMILES: Clc1cc2N([C@H]3N([C@@H](C[C@@]3(O)c2cc1c1c(Cl)cc2N([C@H]3N([C@@H](C[C@@]3(O)c2c1)CO)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CO)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• Title of publication: Bidirectional synthesis of the central amino acid of chloptosin.
• Authors of publication: Hong, Wen-Xu; Chen, Ling-Jun; Zhong, Chun-Long; Yao, Zhu-Jun
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 21
• Pages of publication: 4919 - 4922
• a: 27.991 ± 0.007 Å
• b: 27.991 ± 0.007 Å
• c: 20.057 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 13609 ± 7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 146
• Hermann-Mauguin space group symbol: R 3 :H
• Hall space group symbol: R 3
• Residual factor for all reflections: 0.2038
• Residual factor for significantly intense reflections: 0.0963
• Weighted residual factors for significantly intense reflections: 0.2328
• Weighted residual factors for all reflections included in the refinement: 0.2847
• Goodness-of-fit parameter for all reflections included in the refinement: 0.859
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No