Information card for entry 1512315

Structure parameters

• Formula: C24 H17 N5
• Calculated formula: C24 H17 N5
• SMILES: n1c2n(Cc3n(nnc3)c3ccccc23)c(c1c1ccccc1)c1ccccc1
• Title of publication: Facile One-Pot Assembly of Imidazotriazolobenzodiazepines via Indium(III)-Catalyzed Multicomponent Reactions.
• Authors of publication: Nguyen, Huy H.; Palazzo, Teresa A.; Kurth, Mark J.
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 17
• Pages of publication: 4492 - 4495
• a: 9.1238 ± 0.0005 Å
• b: 9.0077 ± 0.0005 Å
• c: 22.5506 ± 0.0013 Å
• α: 90°
• β: 93.741 ± 0.002°
• γ: 90°
• Cell volume: 1849.36 ± 0.18 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90.15 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0376
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0929
• Weighted residual factors for all reflections included in the refinement: 0.1049
• Goodness-of-fit parameter for all reflections included in the refinement: 1.148
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No