Information card for entry 2009379

Structure parameters

• Formula: C16 H17 N O3 S
• Calculated formula: C16 H17 N O3 S
• SMILES: S([C@@H]([C@@H]1[C@H](C(=O)CC1)CC(=O)OC)C#N)c1ccccc1.S([C@H]([C@H]1[C@@H](C(=O)CC1)CC(=O)OC)C#N)c1ccccc1
• Title of publication: Structure of <i>trans</i>-methyl {2-[(cyano)(phenylthio)methyl]-3-oxocyclopentyl}acetate, C~16~H~17~NO~3~S
• Authors of publication: Nierlich, M.; Lance, M.; Vigner, D.; Strzalko, T.; Wartski, L.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 1
• Pages of publication: 131 - 133
• a: 10.011 ± 0.005 Å
• b: 13.752 ± 0.004 Å
• c: 12.182 ± 0.003 Å
• α: 90°
• β: 113.13 ± 0.04°
• γ: 90°
• Cell volume: 1542.3 ± 1.1 ų
• Cell temperature: 295 K
• Number of distinct elements: 5
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.085
• Goodness-of-fit parameter for significantly intense reflections: 1.9
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No