Information card for entry 4026365

Structure parameters

• Formula: C25 H19 Cl2 N O
• Calculated formula: C25 H19 Cl2 N O
• SMILES: c1(ccc2c(c1)C(=C1C2C(C(=O)N1c1ccccc1)(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: 9.5724 ± 0.0013 Å
• b: 10.2383 ± 0.0015 Å
• c: 11.9176 ± 0.0016 Å
• α: 101.788 ± 0.002°
• β: 113.095 ± 0.002°
• γ: 99.135 ± 0.002°
• Cell volume: 1014 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0639
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1009
• Weighted residual factors for all reflections included in the refinement: 0.1101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No