Information card for entry 4037648

Structure parameters

• Formula: C12 H16 N2 O3 S
• Calculated formula: C12 H16 N2 O3 S
• SMILES: S(=O)(=O)(N1CC(C(=O)N(c2c1cccc2)C)C)C
• Title of publication: Elucidation of the Active Conformation of Antiproliferative Sulfonamides, 5<i>N</i>-Arylsulfonyl-1,5-benzodiazepin-2-ones.
• Authors of publication: Tabata, Hidetsugu; Funaki, Kaoru; Tasaka, Tomohiko; Oshitari, Tetsuta; Takahashi, Hideyo; Natsugari, Hideaki
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• a: 10.3226 ± 0.0001 Å
• b: 10.16952 ± 0.0001 Å
• c: 24.1342 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2533.51 ± 0.05 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for all reflections included in the refinement: 0.1096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.249
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No