Information card for entry 4022889

Structure parameters

• Formula: C38 H34 Cl2 N4 O2
• Calculated formula: C38 H34 Cl2 N4 O2
• SMILES: Clc1cc2C(=N\c3ccc(Cl)cc3)/[C@@H](N([C@@H]3N(C(=O)C3(C)C)c3ccc(cc3)C)c2cc1)[C@@H]1N(C(=O)C1(C)C)c1ccc(cc1)C.Clc1cc2C(=N\c3ccc(Cl)cc3)/[C@H](N([C@H]3N(C(=O)C3(C)C)c3ccc(cc3)C)c2cc1)[C@H]1N(C(=O)C1(C)C)c1ccc(cc1)C
• 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: 15.599 ± 0.002 Å
• b: 12.4777 ± 0.0018 Å
• c: 17.832 ± 0.002 Å
• α: 90°
• β: 94.005 ± 0.002°
• γ: 90°
• Cell volume: 3462.3 ± 0.8 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• 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: 0.0943
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1034
• Weighted residual factors for all reflections included in the refinement: 0.1244
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No