Information card for entry 1504845

Structure parameters

• Chemical name: t-butyl (2E)-(1-(4-methylphenyl)sulfonyl-3-oxoazepan-2-ylidene)acetate
• Formula: C19 H25 N O5 S
• Calculated formula: C19 H25 N O5 S
• SMILES: S(=O)(=O)(N1/C(=C/C(=O)OC(C)(C)C)C(=O)CCCC1)c1ccc(cc1)C
• Title of publication: Ring expansion of lactones and lactams via propiolate 1-carbon intercalation.
• Authors of publication: Grant, Tina N.; Benson, Chantel L.; West, F. G.
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 18
• Pages of publication: 3985 - 3988
• a: 8.0444 ± 0.0006 Å
• b: 10.8324 ± 0.0007 Å
• c: 11.7001 ± 0.0008 Å
• α: 86.0553 ± 0.0009°
• β: 78.336 ± 0.0009°
• γ: 73.0379 ± 0.0009°
• Cell volume: 955.01 ± 0.11 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0408
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.1015
• Weighted residual factors for all reflections included in the refinement: 0.1048
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No