Information card for entry 4020301

Structure parameters

• Formula: C21 H23 Cl3 N2 O3
• Calculated formula: C21 H23 Cl3 N2 O3
• SMILES: O(c1ccc2C[C@H]3N(CC[C@@]45[C@@H](Oc1c24)C(=CC[C@@]35OC)C#N)C)C.C(Cl)(Cl)Cl
• Authors of publication: Johannes Schütz; Petra Windisch; Elka Kristeva; Klaus Wurst; Karl-Hans Ongania; Ulrike E. I. Horvath; Herwig Schottenberger; Gerhard Laus; Helmut Schmidhammer
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2005
• Journal volume: 70
• Pages of publication: 5323 - 5326
• a: 8.5126 ± 0.0002 Å
• b: 13.0434 ± 0.0003 Å
• c: 10.3263 ± 0.0003 Å
• α: 90°
• β: 111.545 ± 0.001°
• γ: 90°
• Cell volume: 1066.45 ± 0.05 ų
• Cell temperature: 233 ± 2 K
• Ambient diffraction temperature: 233 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No