Information card for entry 7151543

Structure parameters

• Common name: 1-Benzyl-7-methoxy-4-(4-methoxyphenyl)-5- phenylbenzo(f)(1,4)diazepine-2,3-dicarbox-ylic anhydride
• Chemical name: 1-Benzyl-7-methoxy-4-(4-methoxyphenyl)-5-phenylbenzo[f][1,4]diazepine- 2,3-dicarbox-ylic anhydride
• Formula: C32 H26 N2 O5
• Calculated formula: C32 H26 N2 O5
• SMILES: O(c1ccc2N(Cc3ccccc3)C3=C(N(C(c2c1)c1ccccc1)c1ccc(OC)cc1)C(=O)OC3=O)C
• Title of publication: The surprising nucleophilic addition of aminochlorocarbenes to diethyl acetylenedicarboxylate and to oxalyl chloride: quinolines and benzo[1,4]diazepines from N-alkylformanilides and oxalyl chloride in the presence of H�nig's base
• Authors of publication: Cheng, Ying; Yang, Hua; Meth-Cohn, Otto
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2003
• Journal volume: 1
• Journal issue: 20
• Pages of publication: 3605
• a: 12.0481 ± 0.0011 Å
• b: 14.5004 ± 0.0017 Å
• c: 16.407 ± 0.002 Å
• α: 81.45 ± 0.03°
• β: 83.18 ± 0.05°
• γ: 67.32 ± 0.017°
• Cell volume: 2609.4 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2119
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.0726
• Weighted residual factors for all reflections included in the refinement: 0.0918
• Goodness-of-fit parameter for all reflections included in the refinement: 0.641
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No