Information card for entry 4022891

Structure parameters

• Formula: C30 H25 Cl2 N3 O3
• Calculated formula: C30 H25 Cl2 N3 O3
• SMILES: Clc1ccc(N2c3c(n(C4N(c5ccccc5)C(=O)C4(C)C)c4ccc(Cl)cc34)C(=O)C(C2=O)(C)C)cc1
• Title of publication: Interaction of β-Lactam Carbenes with Aryl Isonitriles: An Unprecedented Rearrangement of 2-Azetidinonylidene Indoles to δ-Carbolinones
• Authors of publication: Ying Cheng; Lan-Qing Cheng
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 2625 - 2630
• a: 8.2163 ± 0.0016 Å
• b: 11.515 ± 0.002 Å
• c: 15.049 ± 0.003 Å
• α: 77.71 ± 0.03°
• β: 74.76 ± 0.03°
• γ: 80.39 ± 0.03°
• Cell volume: 1333 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0901
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1327
• Weighted residual factors for all reflections included in the refinement: 0.1495
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No