Information card for entry 4027145

Structure parameters

• Common name: (2S,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: (2S,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 H19 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: 9.478 ± 0.0009 Å
• b: 18.043 ± 0.0017 Å
• c: 11.7865 ± 0.0011 Å
• α: 90°
• β: 97.428 ± 0.003°
• γ: 90°
• Cell volume: 1998.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0754
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.138
• Weighted residual factors for all reflections included in the refinement: 0.1798
• Goodness-of-fit parameter for all reflections included in the refinement: 1.132
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No