Information card for entry 7050945

Structure parameters

• Formula: C26 H25 N5 O3
• Calculated formula: C26 H25 N5 O3
• Title of publication: Synthesis of a novel heterocyclic ring system by way of highly regio- and chemoselective 1,3-dipolar cycloaddition of nitrilimines to 1,3,4-benzotriazepin-5-one derivatives
• Authors of publication: Rachid Jalal; Malika El Messaoudi; Aïssa Hasnaoui; M'hamed Esseffar; Mohamed Selkti; Jean-Pierre Lavergne; Philippe Compain
• Journal of publication: New J. Chem.
• Year of publication: 2002
• Journal volume: 26
• Journal issue: 11
• Pages of publication: 1545 - 1548
• a: 8.063 ± 0.002 Å
• b: 14.142 ± 0.003 Å
• c: 19.642 ± 0.004 Å
• α: 90°
• β: 92.98 ± 0.03°
• γ: 90°
• Cell volume: 2236.7 ± 0.9 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: 0.1303
• Residual factor for significantly intense reflections: 0.0635
• Weighted residual factors for significantly intense reflections: 0.1534
• Weighted residual factors for all reflections included in the refinement: 0.1882
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No