Information card for entry 1517818

Structure parameters

• Formula: C22 H30 N2 O6
• Calculated formula: C22 H30 N2 O6
• SMILES: O=C(OC(C)(C)C)N1C(=O)[C@@H](N(C(=O)c2ccccc12)C(=O)OC(C)(C)C)C(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: 9.05087 ± 0.00007 Å
• b: 13.52501 ± 0.00011 Å
• c: 18.54998 ± 0.00014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2270.76 ± 0.03 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0303
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0755
• Weighted residual factors for all reflections included in the refinement: 0.0763
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No