Information card for entry 4020317

Structure parameters

• Formula: C28 H31 Br Cl N O9
• Calculated formula: C28 H31 Br Cl N O9
• SMILES: Brc1ccc(C(=O)OCC(NC=C2C(=O)C(OC(=O)C)(C(=O)C(=C2CC(=O)CCCOC(=O)C)Cl)C)(C)C)cc1
• Authors of publication: Wan-Guo Wei; Zhu-Jun Yao
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2005
• Journal volume: 70
• Pages of publication: 4585 - 4590
• a: 15.8881 ± 0.0013 Å
• b: 9.5511 ± 0.0008 Å
• c: 19.7281 ± 0.0015 Å
• α: 90°
• β: 90.371 ± 0.002°
• γ: 90°
• Cell volume: 2993.7 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No