Information card for entry 4027144

Structure parameters

• Common name: (2R,4S)-4-benzyl-2-(4-nitrophenyl)-1,2,3,4-tetrahydro -5H-pyrido[1',2':1,2]imidazo[4,5-d][1,3]diazepin-5-one
• Chemical name: (2R,4S)-4-benzyl-2-(4-nitrophenyl)-1,2,3,4-tetrahydro -5H-pyrido[1',2':1,2]imidazo[4,5-d][1,3]diazepin-5-one
• Formula: C23.5 H20 Cl N5 O3
• Calculated formula: C23 H19 N5 O3
• SMILES: N1[C@@H](N[C@H](C(=O)c2n3ccccc3nc12)Cc1ccccc1)c1ccc(cc1)N(=O)=O
• Title of publication: Selective C-Acylation of 2-Aminoimidazo[1,2-a]pyridine: Application to the Synthesis of Imidazopyridine-Fused [1,3]Diazepinones
• Authors of publication: Nicolas Masurier; Roberta Aruta; Vincent Gaumet; Séverine Denoyelle; Emmanuel Moreau; Vincent Lisowski; Jean Martinez; Ludovic T. Maillard
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 3679 - 3685
• a: 22.038 ± 0.002 Å
• b: 7.2524 ± 0.0006 Å
• c: 13.9045 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2222.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.1013
• Residual factor for significantly intense reflections: 0.0842
• Weighted residual factors for significantly intense reflections: 0.2394
• Weighted residual factors for all reflections included in the refinement: 0.2567
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No