Information card for entry 1517816

Structure parameters

• Formula: C13 H16 N2 O2 S
• Calculated formula: C13 H16 N2 O2 S
• SMILES: S(CC[C@@H]1NC(=O)c2ccccc2N(C1=O)C)C
• Title of publication: Enantioselective Deprotonative Ring Contraction of N1-Methyl-N4-Boc-benzo[e][1,4]diazepine-2,5-diones.
• Authors of publication: Antolak, Stephanie A.; Yao, Zhong-Ke; Richoux, Gary M.; Slebodnick, Carla; Carlier, Paul R.
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 19
• Pages of publication: 5204 - 5207
• a: 8.97246 ± 0.00007 Å
• b: 14.38622 ± 0.00013 Å
• c: 10.17414 ± 0.00008 Å
• α: 90°
• β: 100.045 ± 0.0008°
• γ: 90°
• Cell volume: 1293.15 ± 0.019 ų
• Cell temperature: 99.9 ± 0.14 K
• Ambient diffraction temperature: 99.9 ± 0.14 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.035
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0959
• Weighted residual factors for all reflections included in the refinement: 0.0965
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No