Information card for entry 4025366

Structure parameters

• Formula: C15 H17 Br2 N O3 S
• Calculated formula: C15 H17 Br2 N O3 S
• SMILES: Br[C@H]1[C@H]2N(S(=O)(=O)c3ccc(cc3)C)[C@H]3C[C@@H]1O[C@H]([C@H]3Br)C2.Br[C@@H]1[C@@H]2N(S(=O)(=O)c3ccc(cc3)C)[C@@H]3C[C@H]1O[C@@H]([C@@H]3Br)C2
• Title of publication: O-Capped Heteroadamantyl-Substituted Hydrazines and Their Oxidation Products
• Authors of publication: Gaoquan Li; Stephen F. Nelsen; Almaz S. Jalilov; Ilia A. Guzei
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 2445 - 2452
• a: 9.8227 ± 0.0008 Å
• b: 10.5273 ± 0.0009 Å
• c: 15.717 ± 0.0013 Å
• α: 90°
• β: 97.649 ± 0.001°
• γ: 90°
• Cell volume: 1610.8 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0279
• Residual factor for significantly intense reflections: 0.0258
• Weighted residual factors for significantly intense reflections: 0.0673
• Weighted residual factors for all reflections included in the refinement: 0.0684
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No