Information card for entry 7226552

Structure parameters

• Formula: C14 H20 N2 O2 S
• Calculated formula: C14 H20 N2 O2 S
• SMILES: CCN(CC)C(=N\S(=O)(=O)c1ccc(cc1)C)\C=C
• Title of publication: Potentially antibreast cancer enamidines via azide-alkyne-amine coupling and their molecular docking studies
• Authors of publication: Bansode, Prakash; jadhav, jagannath shrimant; Kurane, Rajanikant; Choudhari, Prafulla; Bhatia, Manish S.; Khanapure, Sharanbasappa; Salunkhe, Rajashri S.; Rashinkar, Gajanan Shankarrao
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 6.605 Å
• b: 13.973 Å
• c: 16.2 Å
• α: 90°
• β: 94.04°
• γ: 90°
• Cell volume: 1491.41 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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 all reflections: 0.0536
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1303
• Weighted residual factors for all reflections included in the refinement: 0.1395
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No