Information card for entry 7050944

Structure parameters

• Formula: C20 H21 N5 O3
• Calculated formula: C20 H21 N5 O3
• SMILES: N1(N=C(N2N(C)C(=O)c3ccccc3NC12)C(=O)OCC)c1ccc(cc1)C
• 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: 23.81 ± 0.005 Å
• b: 13.142 ± 0.003 Å
• c: 12.281 ± 0.003 Å
• α: 90°
• β: 99.48 ± 0.03°
• γ: 90°
• Cell volume: 3790.4 ± 1.5 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: 0.1352
• Residual factor for significantly intense reflections: 0.0665
• Weighted residual factors for significantly intense reflections: 0.1329
• Weighted residual factors for all reflections included in the refinement: 0.1637
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No