Information card for entry 4026367

Structure parameters

• Formula: C25 H19 Cl2 N3 O
• Calculated formula: C25 H19 Cl2 N3 O
• SMILES: c1(ccc(cc1)C1N=N[C@@]2(C=1N(c1ccccc1)C(=O)C2(C)C)c1ccc(cc1)Cl)Cl
• Title of publication: Interaction of β-Lactam Carbenes with 3,6-Diphenyltetrazines: A Five-Step Cascade Reaction for the Direct Construction of Indeno[2,1-b]pyrrol-2-ones
• Authors of publication: Juan Xing; Xiao-Rong Wang; Cai-Xia Yan; Ying Cheng
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 4746 - 4752
• a: 24.184 ± 0.005 Å
• b: 12.837 ± 0.003 Å
• c: 7.0688 ± 0.0015 Å
• α: 90°
• β: 92.193 ± 0.004°
• γ: 90°
• Cell volume: 2192.9 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0676
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1085
• Weighted residual factors for all reflections included in the refinement: 0.1169
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No