Information card for entry 7221669

Structure parameters

• Formula: C29 H23 Cl N4
• Calculated formula: C29 H23 Cl N4
• SMILES: c12ccccc1CN(Cc1ccccc1)C(c1ccc(cc1)Cl)c1c(c3ccccc3)nnn21
• Title of publication: An Expedient Route to Highly Diversified [1,2,3]Triazolo[1,5-a][1,4]Benzodiazepines and their Evaluation for Antimicrobial, Antiproliferative and In Silico studies
• Authors of publication: Sudhapriya, Narayanasamy; Avanashiappan, Nandakumar; Arun, Y.; Paramasivan Thirumalai, Perumal; Balachandran, Chandrasekar; Nobuhiko, Emi
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 10.5386 ± 0.0003 Å
• b: 9.5785 ± 0.0003 Å
• c: 23.465 ± 0.0007 Å
• α: 90°
• β: 95.634 ± 0.001°
• γ: 90°
• Cell volume: 2357.21 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0562
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.1035
• Weighted residual factors for all reflections included in the refinement: 0.1146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No