Information card for entry 7056765

Structure parameters

• Formula: C28 H25 N3 O2 S
• Calculated formula: C28 H25 N3 O2 S
• SMILES: Cc1ccc(cc1)S(=O)(=O)N1c2ccccc2N2C1c1cccn1C/C2=C/c1ccc(cc1)C
• Title of publication: Silver-catalyzed synthesis of pyrrolopiperazine fused with oxazine/imidazole via a domino approach: evaluation of anti-cancer activity
• Authors of publication: Shiva Kumar, K.; Kumar, N. Praveen; Rajesham, Bandari; Kishan, Gugulothu; Akula, Sravani; Kancha, Rama Krishna
• Journal of publication: New Journal of Chemistry
• Year of publication: 2018
• Journal volume: 42
• Journal issue: 1
• Pages of publication: 34
• a: 9.0323 ± 0.0006 Å
• b: 10.9047 ± 0.0007 Å
• c: 12.9519 ± 0.0009 Å
• α: 93.339 ± 0.002°
• β: 106.159 ± 0.002°
• γ: 102.703 ± 0.002°
• Cell volume: 1185.55 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0605
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1135
• Weighted residual factors for all reflections included in the refinement: 0.1271
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No