Information card for entry 4028929

Structure parameters

• Formula: C23 H29 N O2 S
• Calculated formula: C23 H29 N O2 S
• SMILES: S(=O)(=O)(N1[C@@H](C=C(C[C@@H]1c1ccccc1)C)CCCC)c1ccc(cc1)C.S(=O)(=O)(N1[C@H](C=C(C[C@H]1c1ccccc1)C)CCCC)c1ccc(cc1)C
• Title of publication: Enyne Metathesis/Brønsted Acid-Promoted Heterocyclization
• Authors of publication: Kalbarczyk, Kyle P.; Diver, Steven T.
• Journal of publication: The Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Journal issue: 5
• Pages of publication: 2193 - 2196
• a: 9.3857 ± 0.0002 Å
• b: 18.8304 ± 0.0004 Å
• c: 23.3405 ± 0.0006 Å
• α: 90°
• β: 91.572 ± 0.001°
• γ: 90°
• Cell volume: 4123.57 ± 0.16 ų
• Cell temperature: 90 ± 1 K
• Ambient diffraction temperature: 90 ± 1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0384
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0834
• Weighted residual factors for all reflections included in the refinement: 0.0877
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No