Information card for entry 1517201

Structure parameters

• Formula: C13 H16 N2 O2 S
• Calculated formula: C13 H16 N2 O2 S
• SMILES: S(=O)(=O)(N1N=C(C=C(C1)C)C)c1ccc(cc1)C
• Title of publication: Computational and (13)C Investigations of the Diazadienes and Oxazadienes Formed via the Rearrangement of Methylenecyclopropyl Hydrazones and Oximes.
• Authors of publication: Chen, Bo; Scott, Mark E.; Adams, Bruce A.; Hrovat, David A.; Borden, Weston Thatcher; Lautens, Mark
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 15
• Pages of publication: 3930 - 3933
• a: 8.3852 ± 0.0006 Å
• b: 14.3202 ± 0.0012 Å
• c: 11.2113 ± 0.0007 Å
• α: 90°
• β: 105.908 ± 0.004°
• γ: 90°
• Cell volume: 1294.67 ± 0.17 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 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: 0.1265
• Residual factor for significantly intense reflections: 0.0612
• Weighted residual factors for significantly intense reflections: 0.1388
• Weighted residual factors for all reflections included in the refinement: 0.1802
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No