Information card for entry 4114045

Structure parameters

• Formula: C14 H21 N O3
• Calculated formula: C14 H21 N O3
• SMILES: C1C2(OCC(CO2)(C)C)C[C@H]2C[C@H]([C@@H](C#N)[C@@H]12)O
• Title of publication: Asymmetric Synthesis of the Highly Potent Anti-Metastatic Prostacyclin Analogue Cicaprost and Its Isomer Isocicaprost
• Authors of publication: Marco Lerm; Hans-Joachim Gais; Kejun Cheng; Cornelia Vermeeren
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 9653 - 9667
• a: 5.727 ± 0.002 Å
• b: 17.49 ± 0.003 Å
• c: 6.955 ± 0.002 Å
• α: 90°
• β: 110.2 ± 0.02°
• γ: 90°
• Cell volume: 653.8 ± 0.3 ų
• Cell temperature: 150 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.09
• Weighted residual factors for all reflections included in the refinement: 0.102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.208
• Diffraction radiation wavelength: 1.54179 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No