Information card for entry 4029529

Structure parameters

• Formula: C11 H16 N2 O2 S
• Calculated formula: C11 H16 N2 O2 S
• SMILES: S(=O)(=O)(N1CCCN(c2c1cccc2)C)C
• Title of publication: N-Benzoyl- and N-Sulfonyl-1,5-benzodiazepines: Comparison of Their Atropisomeric and Conformational Properties.
• Authors of publication: Yoneda, Tetsuya; Tabata, Hidetsugu; Nakagomi, Jun; Tasaka, Tomohiko; Oshitari, Tetsuta; Takahashi, Hideyo; Natsugari, Hideaki
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 12
• Pages of publication: 5717 - 5727
• a: 7.9146 ± 0.0003 Å
• b: 8.8541 ± 0.0003 Å
• c: 9.1732 ± 0.0003 Å
• α: 104.507 ± 0.0018°
• β: 95.7341 ± 0.0019°
• γ: 110.408 ± 0.0018°
• Cell volume: 570.71 ± 0.04 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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 significantly intense reflections: 0.0386
• Weighted residual factors for all reflections included in the refinement: 0.1344
• Goodness-of-fit parameter for all reflections included in the refinement: 1.52
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No