Information card for entry 4037647

Structure parameters

• Formula: C23 H23 N3 O4 S
• Calculated formula: C23 H23 N3 O4 S
• SMILES: S(=O)(=O)(N1CCC(=O)N(c2c1c(ccc2)C)C)c1ccc(cc1)c1oc(nc1)C1CC1
• 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: 6.40981 ± 0.00016 Å
• b: 7.8759 ± 0.0002 Å
• c: 21.6611 ± 0.0006 Å
• α: 93.1783 ± 0.0015°
• β: 94.9086 ± 0.0015°
• γ: 105.547 ± 0.0015°
• Cell volume: 1046.14 ± 0.05 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 all reflections: 0.1894
• Residual factor for significantly intense reflections: 0.0846
• Weighted residual factors for significantly intense reflections: 0.1432
• Weighted residual factors for all reflections included in the refinement: 0.2065
• Goodness-of-fit parameter for all reflections included in the refinement: 1.173
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No