Information card for entry 4029530

Structure parameters

• Formula: C12 H16 N2 O3 S
• Calculated formula: C12 H16 N2 O3 S
• SMILES: S(=O)(=O)(N1CCC(=O)N(c2c1c(ccc2)C)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: 7.53664 ± 0.0001 Å
• b: 24.0628 ± 0.0004 Å
• c: 7.45283 ± 0.0001 Å
• α: 90°
• β: 111.955°
• γ: 90°
• Cell volume: 1253.57 ± 0.03 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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 significantly intense reflections: 0.0379
• Weighted residual factors for all reflections included in the refinement: 0.1116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.32
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No